3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

C18H19NO4 — CID 22309216

IUPAC3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCc1ccccc1CC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H19NO4/c1-13-7-5-6-10-15(13)11-16(17(20)21)19-18(22)23-12-14-8-3-2-4-9-14/h2-10,16H,11-12H2,1H3,(H,19,22)(H,20,21)
InChIKeySDJQLXBAHPYQDN-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.92
Rot. Bonds6

About 3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 22309216) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID22309216
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCc1ccccc1CC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H19NO4/c1-13-7-5-6-10-15(13)11-16(17(20)21)19-18(22)23-12-14-8-3-2-4-9-14/h2-10,16H,11-12H2,1H3,(H,19,22)(H,20,21)
InChIKeySDJQLXBAHPYQDN-UHFFFAOYSA-N
XLogP2.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-(2,6-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 73013240
3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103822530
(2S)-3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309246
3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309245
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 71304179
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid
CID 66639561
3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107701737
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
(2S)-3-(4-hydroxy-2-methylphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 57123967

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 22309216) is 3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is Cc1ccccc1CC(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is SDJQLXBAHPYQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-13-7-5-6-10-15(13)11-16(17(20)21)19-18(22)23-12-14-8-3-2-4-9-14/h2-10,16H,11-12H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 313.35 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 22309216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).