3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid

C18H16N2O4 — CID 154775247

IUPAC3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C18H16N2O4/c1-24-15-7-5-13(6-8-15)16(10-17(21)22)20-18(23)14-4-2-3-12(9-14)11-19/h2-9,16H,10H2,1H3,(H,20,23)(H,21,22)
InChIKeyIPRSIDGKFCJIFA-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.51
Rot. Bonds6

About 3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid

3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 154775247) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
PubChem CID154775247
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C18H16N2O4/c1-24-15-7-5-13(6-8-15)16(10-17(21)22)20-18(23)14-4-2-3-12(9-14)11-19/h2-9,16H,10H2,1H3,(H,20,23)(H,21,22)
InChIKeyIPRSIDGKFCJIFA-UHFFFAOYSA-N
XLogP2.51
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoic acid
CID 3369154
3-(4-tert-butylphenyl)-3-[(3-methoxybenzoyl)amino]propanoic acid
CID 3537441
(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid
CID 709739
[(2S)-2-[(3-cyanobenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8937133
3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 4020032
3-(4-chlorophenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid
CID 2947012
3-[(3,5-dimethoxybenzoyl)amino]-3-(4-methylphenyl)propanoic acid
CID 45432205
(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 1271474
ethyl (3S)-3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 7310542
(3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid
CID 7044624
3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 4190293
3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 119135701

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid (CID 154775247) is 3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is IPRSIDGKFCJIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-24-15-7-5-13(6-8-15)16(10-17(21)22)20-18(23)14-4-2-3-12(9-14)11-19/h2-9,16H,10H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid?
3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 324.34 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 154775247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).