3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-methoxyphenyl)methyl]amino]propanoic acid

C32H29ClN2O5 — CID 69431407

IUPAC3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-methoxyphenyl)methyl]amino]propanoic acid
SMILESCOc1ccc(CN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2cccc(Cl)c2)cc1
InChIInChI=1S/C32H29ClN2O5/c1-40-25-15-13-22(14-16-25)21-35(18-17-30(36)37)32(39)29-12-5-3-10-27(29)26-9-2-4-11-28(26)31(38)34-20-23-7-6-8-24(33)19-23/h2-16,19H,17-18,20-21H2,1H3,(H,34,38)(H,36,37)
InChIKeyYMAZAYMDNIOZMM-UHFFFAOYSA-N
MW557.05 g/mol
LogP6.06
Rot. Bonds11

About 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-methoxyphenyl)methyl]amino]propanoic acid

3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-methoxyphenyl)methyl]amino]propanoic acid (PubChem CID 69431407) has the molecular formula C32H29ClN2O5 and a molecular weight of 557.05 g/mol. Its IUPAC name is 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-methoxyphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-methoxyphenyl)methyl]amino]propanoic acid
PubChem CID69431407
Molecular FormulaC32H29ClN2O5
Molecular Weight557.05 g/mol
Exact Mass556.18
IUPAC Name3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-methoxyphenyl)methyl]amino]propanoic acid
SMILESCOc1ccc(CN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2cccc(Cl)c2)cc1
InChIInChI=1S/C32H29ClN2O5/c1-40-25-15-13-22(14-16-25)21-35(18-17-30(36)37)32(39)29-12-5-3-10-27(29)26-9-2-4-11-28(26)31(38)34-20-23-7-6-8-24(33)19-23/h2-16,19H,17-18,20-21H2,1H3,(H,34,38)(H,36,37)
InChIKeyYMAZAYMDNIOZMM-UHFFFAOYSA-N
XLogP6.06
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.05
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid
CID 69427035
3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid
CID 69427674
3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid
CID 69427223
3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69430026
3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 69428851
3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69427764
3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69427843
3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69427568
3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid;hydrochloride
CID 66937002
3-[2-(3,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69428437
3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid
CID 69434193
3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69426064

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-methoxyphenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-methoxyphenyl)methyl]amino]propanoic acid (CID 69431407) is 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-methoxyphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-methoxyphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-methoxyphenyl)methyl]amino]propanoic acid is COc1ccc(CN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2cccc(Cl)c2)cc1.
What is the InChIKey of 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-methoxyphenyl)methyl]amino]propanoic acid?
The InChIKey is YMAZAYMDNIOZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN2O5/c1-40-25-15-13-22(14-16-25)21-35(18-17-30(36)37)32(39)29-12-5-3-10-27(29)26-9-2-4-11-28(26)31(38)34-20-23-7-6-8-24(33)19-23/h2-16,19H,17-18,20-21H2,1H3,(H,34,38)(H,36,37).
What are the key properties of 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-methoxyphenyl)methyl]amino]propanoic acid?
3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-methoxyphenyl)methyl]amino]propanoic acid has a molecular weight of 557.05 g/mol, XLogP of 6.06, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-methoxyphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 69431407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).