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

C24H18Cl2N2O3 — CID 504688

IUPAC(2S)-2-[(2-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
SMILESN#Cc1ccccc1CN(C(=O)c1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H18Cl2N2O3/c25-19-10-11-20(21(26)13-19)23(29)28(15-18-9-5-4-8-17(18)14-27)22(24(30)31)12-16-6-2-1-3-7-16/h1-11,13,22H,12,15H2,(H,30,31)/t22-/m0/s1
InChIKeyUKMPXMCKBVOOOJ-QFIPXVFZSA-N
MW453.33 g/mol
LogP5.20
Rot. Bonds7

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

(2S)-2-[(2-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 504688) has the molecular formula C24H18Cl2N2O3 and a molecular weight of 453.33 g/mol. Its IUPAC name is (2S)-2-[(2-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
PubChem CID504688
Molecular FormulaC24H18Cl2N2O3
Molecular Weight453.33 g/mol
Exact Mass452.07
IUPAC Name(2S)-2-[(2-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
SMILESN#Cc1ccccc1CN(C(=O)c1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H18Cl2N2O3/c25-19-10-11-20(21(26)13-19)23(29)28(15-18-9-5-4-8-17(18)14-27)22(24(30)31)12-16-6-2-1-3-7-16/h1-11,13,22H,12,15H2,(H,30,31)/t22-/m0/s1
InChIKeyUKMPXMCKBVOOOJ-QFIPXVFZSA-N
XLogP5.20
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid (CID 504688) is (2S)-2-[(2-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid is N#Cc1ccccc1CN(C(=O)c1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is UKMPXMCKBVOOOJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H18Cl2N2O3/c25-19-10-11-20(21(26)13-19)23(29)28(15-18-9-5-4-8-17(18)14-27)22(24(30)31)12-16-6-2-1-3-7-16/h1-11,13,22H,12,15H2,(H,30,31)/t22-/m0/s1.
What are the key properties of (2S)-2-[(2-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(2-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 453.33 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 504688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).