3-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid

C17H16ClNO4 — CID 3621492

IUPAC3-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C17H16ClNO4/c1-23-12-8-6-11(7-9-12)15(10-16(20)21)19-17(22)13-4-2-3-5-14(13)18/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21)
InChIKeyJZWKNJGQHHQXME-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.29
Rot. Bonds6

About 3-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid

3-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 3621492) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is 3-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
PubChem CID3621492
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name3-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C17H16ClNO4/c1-23-12-8-6-11(7-9-12)15(10-16(20)21)19-17(22)13-4-2-3-5-14(13)18/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21)
InChIKeyJZWKNJGQHHQXME-UHFFFAOYSA-N
XLogP3.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid (CID 3621492) is 3-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 3-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is JZWKNJGQHHQXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-23-12-8-6-11(7-9-12)15(10-16(20)21)19-17(22)13-4-2-3-5-14(13)18/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 3-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid?
3-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 333.77 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 3621492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).