(2S)-2-[(3-chlorophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid

C23H18Cl3NO3 — CID 504683

IUPAC(2S)-2-[(3-chlorophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H18Cl3NO3/c24-17-8-4-7-16(11-17)14-27(22(28)19-10-9-18(25)13-20(19)26)21(23(29)30)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,29,30)/t21-/m0/s1
InChIKeyFGKIAXBGBJIARW-NRFANRHFSA-N
MW462.76 g/mol
LogP5.99
Rot. Bonds7

About (2S)-2-[(3-chlorophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid

(2S)-2-[(3-chlorophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 504683) has the molecular formula C23H18Cl3NO3 and a molecular weight of 462.76 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chlorophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
PubChem CID504683
Molecular FormulaC23H18Cl3NO3
Molecular Weight462.76 g/mol
Exact Mass461.04
IUPAC Name(2S)-2-[(3-chlorophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H18Cl3NO3/c24-17-8-4-7-16(11-17)14-27(22(28)19-10-9-18(25)13-20(19)26)21(23(29)30)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,29,30)/t21-/m0/s1
InChIKeyFGKIAXBGBJIARW-NRFANRHFSA-N
XLogP5.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.76
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid (CID 504683) is (2S)-2-[(3-chlorophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is FGKIAXBGBJIARW-NRFANRHFSA-N. The full InChI is InChI=1S/C23H18Cl3NO3/c24-17-8-4-7-16(11-17)14-27(22(28)19-10-9-18(25)13-20(19)26)21(23(29)30)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(3-chlorophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 462.76 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chlorophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 504683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).