(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid

C17H17NO4 — CID 919358

IUPAC(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H17NO4/c1-22-14-9-7-13(8-10-14)16(19)18-15(17(20)21)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKeyBHFKERBWGWXNFK-HNNXBMFYSA-N
MW299.33 g/mol
LogP2.12
Rot. Bonds6

About (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid

(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 919358) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
PubChem CID919358
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H17NO4/c1-22-14-9-7-13(8-10-14)16(19)18-15(17(20)21)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKeyBHFKERBWGWXNFK-HNNXBMFYSA-N
XLogP2.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-hydroxyphenyl)-2-[[2-[(4-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 13293155
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid
CID 2907634
4-methoxy-N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)benzamide
CID 5021960
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
(2R)-2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 119367142
1-(4-methoxyphenyl)-2-(methylamino)-3-phenylpropan-1-one
CID 153316064
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493
(2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119366395
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690
methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
CID 160873206
(2S)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6851519

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid (CID 919358) is (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid is COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is BHFKERBWGWXNFK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-22-14-9-7-13(8-10-14)16(19)18-15(17(20)21)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,18,19)(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 919358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).