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N-methyl-alpha-alanine
- Family: Plantae - Dichapetalaceae
- Kingdom: Plantae
- Class: Amino Acid
| Canonical Smiles | C[C@@H](C(=O)O)NC |
|---|---|
| InChI | InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1 |
| InChIKey | GDFAOVXKHJXLEI-VKHMYHEASA-N |
| Formula | C4H9NO2 |
| HBA | 2 |
| HBD | 2 |
| MW | 103.12 |
| Rotatable Bonds | 2 |
| TPSA | 49.33 |
| LogP | -0.32 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.75 |
| Exact Mass | 103.06 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Dichapetalum michelsonii | Dichapetalaceae | Plantae | 4314 |
Showing of synonyms
N-methyl-alpha-alanine
N-Methyl-L-alanine
3913-67-5
N-Methylalanine
(2S)-2-(methylamino)propanoic acid
L-Alanine, N-methyl-
(S)-N-methylalanine
(2S)-2-(methylazaniumyl)propanoate
H5152L2RBJ
CHEBI:17519
(S)-2-methylaminopropanoic acid
N-METHYLALANINE, (+)-
DTXSID30959936
DTXCID801387807
695-817-8
857-966-9
H-N-Me-Ala-OH
Alanine, N-methyl-
MFCD00037241
CHEMBL1234201
(S)-2-(Methylamino)propanoic acid
Alanine, N-methyl-, L-
N-|A-Methyl-L-alanine
N-alpha-methyl-l-alanine
Methyl-l-alanine
H-MeAla-OH
FER5I9LLG2
N-methlyalanine
N-Methyl alanine
N-methyl-l-ala
L-N-Methylalanine
2-(Methylamino)propanoic Acid
Alpha-(Methylamino)propionic Acid
Methylalanine, dl-
DL-Alanine, N-methyl-
UNII-FER5I9LLG2
UNII-H5152L2RBJ
SCHEMBL23315
A-(Methylamino)propionic acid
(2S)-2-methylaminopropanoic acid
(s)-2-methylamino-propionic acid
.alpha.-(Methylamino)propionic acid
(2S)-2-(methylamino)propionic acid
BDBM50357227
MSK170732
AKOS006237896
AKOS015850626
CS-W016642
HY-W015926
AS-18869
PD196971
N-Methyl-L-alanine, >=98.0% (TLC)
M2436
EN300-49252
C02721
Q27102436
- Esters V, Karangwa C, et al. (2013). Unusual amino acids and monofluoroacetate from Dichapetalum michelsonii (Umutambasha), a toxic plant from Rwanda.. Planta medica, 2013, 79(5), 334–337. [View]
Pubchem:
5288725
Cas:
3913-67-5
Gnps:
CCMSLIB00000219241
Zinc:
ZINC000000901468
Kegg Ligand:
C02721
Chebi:
17519
Nmrshiftdb2:
60023486
Metabolights:
MTBLC17519
Chembl:
CHEMBL1234201
Pdb Ligand:
MAA
Bindingdb:
50357227
CPRiL:
24050
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.08
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.66
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.33
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.12
- Plasma Protein Binding
- 9.09
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 1.08
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.01
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.32
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.92
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -0.82
- Rat (Acute)
- 1.81
- Rat (Chronic Oral)
- 1.59
- Fathead Minnow
- 2.93
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 226.38
- Hydration Free Energy
- -8.34
- Log(D) at pH=7.4
- -1.25
- Log(P)
- -2.43
- Log S
- 0.46
- Log(Vapor Pressure)
- -2.5
- Melting Point
- 188.34
- pKa Acid
- 2.17
- pKa Basic
- 10.11
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Thermolysin | P00800 | THER_BACTH | Bacillus thermoproteolyticus | 3 | 0.8628 |