(3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid

C17H15ClFNO4 — CID 51518916

IUPAC(3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C17H15ClFNO4/c1-24-12-5-2-10(3-6-12)15(9-16(21)22)20-17(23)13-7-4-11(19)8-14(13)18/h2-8,15H,9H2,1H3,(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyDZGPGWCIKYLTSS-HNNXBMFYSA-N
MW351.76 g/mol
LogP3.43
Rot. Bonds6

About (3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid

(3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 51518916) has the molecular formula C17H15ClFNO4 and a molecular weight of 351.76 g/mol. Its IUPAC name is (3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
PubChem CID51518916
Molecular FormulaC17H15ClFNO4
Molecular Weight351.76 g/mol
Exact Mass351.07
IUPAC Name(3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C17H15ClFNO4/c1-24-12-5-2-10(3-6-12)15(9-16(21)22)20-17(23)13-7-4-11(19)8-14(13)18/h2-8,15H,9H2,1H3,(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyDZGPGWCIKYLTSS-HNNXBMFYSA-N
XLogP3.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.76
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-chloro-4-fluorobenzoyl)amino]-3-phenylpropanoic acid
CID 16771773
(3R)-3-[(2,4-dichlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 7291163
3-(4-chlorophenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid
CID 2947012
3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 3806957
(3R)-3-[(2,4-dichlorobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7044725
N-[1,2-bis(4-methoxyphenyl)ethyl]-2-chloro-4,5-difluorobenzamide
CID 46820313
3-[(2,4-dimethoxybenzoyl)amino]-3-phenylpropanoic acid
CID 45461179
3-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)butanoylamino]propanoic acid
CID 120684395
methyl 3-[(2,3-dichlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 134015725
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 5006095
2-chloro-4-fluoro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 8884469
3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid
CID 45432084

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid (CID 51518916) is (3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid is COc1ccc([C@H](CC(=O)O)NC(=O)c2ccc(F)cc2Cl)cc1.
What is the InChIKey of (3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is DZGPGWCIKYLTSS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15ClFNO4/c1-24-12-5-2-10(3-6-12)15(9-16(21)22)20-17(23)13-7-4-11(19)8-14(13)18/h2-8,15H,9H2,1H3,(H,20,23)(H,21,22)/t15-/m0/s1.
What are the key properties of (3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid?
(3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 351.76 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 51518916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).