3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid

C33H31ClN2O4 — CID 69427035

IUPAC3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid
SMILESO=C(O)CCN(CCCc1ccccc1)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C33H31ClN2O4/c34-26-14-8-12-25(22-26)23-35-32(39)29-17-6-4-15-27(29)28-16-5-7-18-30(28)33(40)36(21-19-31(37)38)20-9-13-24-10-2-1-3-11-24/h1-8,10-12,14-18,22H,9,13,19-21,23H2,(H,35,39)(H,37,38)
InChIKeyCTHHYRLLLFHYCN-UHFFFAOYSA-N
MW555.07 g/mol
LogP6.49
Rot. Bonds12

About 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid

3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid (PubChem CID 69427035) has the molecular formula C33H31ClN2O4 and a molecular weight of 555.07 g/mol. Its IUPAC name is 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid
PubChem CID69427035
Molecular FormulaC33H31ClN2O4
Molecular Weight555.07 g/mol
Exact Mass554.20
IUPAC Name3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid
SMILESO=C(O)CCN(CCCc1ccccc1)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C33H31ClN2O4/c34-26-14-8-12-25(22-26)23-35-32(39)29-17-6-4-15-27(29)28-16-5-7-18-30(28)33(40)36(21-19-31(37)38)20-9-13-24-10-2-1-3-11-24/h1-8,10-12,14-18,22H,9,13,19-21,23H2,(H,35,39)(H,37,38)
InChIKeyCTHHYRLLLFHYCN-UHFFFAOYSA-N
XLogP6.49
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.07
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-methoxyphenyl)methyl]amino]propanoic acid
CID 69431407
3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69427843
3-[[2-[2-[(4-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69429826
3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[(2-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69428365
3-[[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69428468
3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid
CID 69428883
3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69427764
3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69426064
N-[(3-chlorophenyl)methyl]-2-hydroxybenzamide
CID 18105910
3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69427576

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid?
The IUPAC name of 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid (CID 69427035) is 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid is O=C(O)CCN(CCCc1ccccc1)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid?
The InChIKey is CTHHYRLLLFHYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN2O4/c34-26-14-8-12-25(22-26)23-35-32(39)29-17-6-4-15-27(29)28-16-5-7-18-30(28)33(40)36(21-19-31(37)38)20-9-13-24-10-2-1-3-11-24/h1-8,10-12,14-18,22H,9,13,19-21,23H2,(H,35,39)(H,37,38).
What are the key properties of 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid?
3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid has a molecular weight of 555.07 g/mol, XLogP of 6.49, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid is sourced from PubChem (CID 69427035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).