3-[[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid

C32H31N3O4 — CID 69430270

IUPAC3-[[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid
SMILESCc1ccc(CNC(=O)c2ccccc2-c2ccccc2C(=O)N(CCC(=O)O)CCc2ccccn2)cc1
InChIInChI=1S/C32H31N3O4/c1-23-13-15-24(16-14-23)22-34-31(38)28-11-4-2-9-26(28)27-10-3-5-12-29(27)32(39)35(21-18-30(36)37)20-17-25-8-6-7-19-33-25/h2-16,19H,17-18,20-22H2,1H3,(H,34,38)(H,36,37)
InChIKeyVCWPQBAVAUAYAO-UHFFFAOYSA-N
MW521.62 g/mol
LogP5.15
Rot. Bonds11

About 3-[[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid

3-[[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid (PubChem CID 69430270) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is 3-[[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid
PubChem CID69430270
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC Name3-[[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid
SMILESCc1ccc(CNC(=O)c2ccccc2-c2ccccc2C(=O)N(CCC(=O)O)CCc2ccccn2)cc1
InChIInChI=1S/C32H31N3O4/c1-23-13-15-24(16-14-23)22-34-31(38)28-11-4-2-9-26(28)27-10-3-5-12-29(27)32(39)35(21-18-30(36)37)20-17-25-8-6-7-19-33-25/h2-16,19H,17-18,20-22H2,1H3,(H,34,38)(H,36,37)
InChIKeyVCWPQBAVAUAYAO-UHFFFAOYSA-N
XLogP5.15
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69427843
3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid
CID 69429042
3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
CID 69427761
3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid
CID 69427674
3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 23079117
3-[2-phenylpropyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
CID 69427382
3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid
CID 69426125
3-[[2-[2-[(4-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69429826
3-[2-(4-methylphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69428930
3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid
CID 69434193
3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid
CID 69426993
ethyl 3-[[2-[2-(benzylcarbamoyl)phenyl]benzoyl]-[2-(4-ethoxyphenyl)ethyl]amino]propanoate
CID 69441599

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid?
The IUPAC name of 3-[[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid (CID 69430270) is 3-[[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid is Cc1ccc(CNC(=O)c2ccccc2-c2ccccc2C(=O)N(CCC(=O)O)CCc2ccccn2)cc1.
What is the InChIKey of 3-[[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid?
The InChIKey is VCWPQBAVAUAYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-23-13-15-24(16-14-23)22-34-31(38)28-11-4-2-9-26(28)27-10-3-5-12-29(27)32(39)35(21-18-30(36)37)20-17-25-8-6-7-19-33-25/h2-16,19H,17-18,20-22H2,1H3,(H,34,38)(H,36,37).
What are the key properties of 3-[[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid?
3-[[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid has a molecular weight of 521.62 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid is sourced from PubChem (CID 69430270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).