(2S)-2-(3-methylanilino)propanoic acid

C10H13NO2 — CID 7148356

IUPAC(2S)-2-(3-methylanilino)propanoic acid
SMILESCc1cccc(N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C10H13NO2/c1-7-4-3-5-9(6-7)11-8(2)10(12)13/h3-6,8,11H,1-2H3,(H,12,13)/t8-/m0/s1
InChIKeyODJHRFGRRIRPJD-QMMMGPOBSA-N
MW179.22 g/mol
LogP1.88
Rot. Bonds3

About (2S)-2-(3-methylanilino)propanoic acid

(2S)-2-(3-methylanilino)propanoic acid (PubChem CID 7148356) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (2S)-2-(3-methylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-methylanilino)propanoic acid
PubChem CID7148356
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(2S)-2-(3-methylanilino)propanoic acid
SMILESCc1cccc(N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C10H13NO2/c1-7-4-3-5-9(6-7)11-8(2)10(12)13/h3-6,8,11H,1-2H3,(H,12,13)/t8-/m0/s1
InChIKeyODJHRFGRRIRPJD-QMMMGPOBSA-N
XLogP1.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-dimethyl-2-(3-methylanilino)propanamide
CID 43085843
2-(3-aminoanilino)propanoic acid
CID 23338715
ethyl (2R)-2-(3-methylanilino)propanoate
CID 102078711
(2S)-2-(3-acetylanilino)propanoic acid
CID 121364926
2-[[2-(3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467219
2-anilinopropanoic acid;hydrochloride
CID 19096756
2-(3-benzoylanilino)propanoic acid;hydrate
CID 23341865
2-[3-(aminomethyl)anilino]propanoic acid
CID 174745837
3,5-dimethyl-2-(3-methylanilino)hexanoic acid
CID 114200922
(2R)-2-(3-bromoanilino)-N-(3-methylphenyl)propanamide
CID 2464663
4,4-dimethyl-2-(3-methylanilino)pentanoic acid
CID 62951160
(2S)-2-(3-methylanilino)pentanoic acid
CID 40788448

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylanilino)propanoic acid?
The IUPAC name of (2S)-2-(3-methylanilino)propanoic acid (CID 7148356) is (2S)-2-(3-methylanilino)propanoic acid.
What is the SMILES notation for (2S)-2-(3-methylanilino)propanoic acid?
The canonical SMILES for (2S)-2-(3-methylanilino)propanoic acid is Cc1cccc(N[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-(3-methylanilino)propanoic acid?
The InChIKey is ODJHRFGRRIRPJD-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13NO2/c1-7-4-3-5-9(6-7)11-8(2)10(12)13/h3-6,8,11H,1-2H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-(3-methylanilino)propanoic acid?
(2S)-2-(3-methylanilino)propanoic acid has a molecular weight of 179.22 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylanilino)propanoic acid is sourced from PubChem (CID 7148356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).