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

C24H18Cl2N2O3 — CID 504689

IUPAC(2S)-2-[(4-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
SMILESN#Cc1ccc(CN(C(=O)c2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H18Cl2N2O3/c25-19-10-11-20(21(26)13-19)23(29)28(15-18-8-6-17(14-27)7-9-18)22(24(30)31)12-16-4-2-1-3-5-16/h1-11,13,22H,12,15H2,(H,30,31)/t22-/m0/s1
InChIKeyKTMNMQVRGVRWAC-QFIPXVFZSA-N
MW453.33 g/mol
LogP5.20
Rot. Bonds7

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

(2S)-2-[(4-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 504689) has the molecular formula C24H18Cl2N2O3 and a molecular weight of 453.33 g/mol. Its IUPAC name is (2S)-2-[(4-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
PubChem CID504689
Molecular FormulaC24H18Cl2N2O3
Molecular Weight453.33 g/mol
Exact Mass452.07
IUPAC Name(2S)-2-[(4-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
SMILESN#Cc1ccc(CN(C(=O)c2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H18Cl2N2O3/c25-19-10-11-20(21(26)13-19)23(29)28(15-18-8-6-17(14-27)7-9-18)22(24(30)31)12-16-4-2-1-3-5-16/h1-11,13,22H,12,15H2,(H,30,31)/t22-/m0/s1
InChIKeyKTMNMQVRGVRWAC-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

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

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Related Compounds

(2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid
CID 447368
2-[(3-Cyano-benzyl)-(2,4-dichloro-benzoyl)-amino]-3-phenyl-propionic acid
CID 504687
N-[(2,6-dichlorophenyl)carbonyl]-4-(1,4-dimethyl-2-oxo-3-pyridinyl)-L-phenylalanine
CID 10139365
(S)-2-(2-Chloro-benzoylamino)-3-{2''-[(3-methyl-butylamino)-methyl]-biphenyl-4-yl}-propionic acid
CID 44330548
(S)-2-(2-Chloro-benzoylamino)-3-(2''-dimethylaminomethyl-biphenyl-4-yl)-propionic acid
CID 44330626
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 44316019
2-[(2-Bromo-benzyl)-(2,4-dichloro-benzoyl)-amino]-3-phenyl-propionic acid
CID 504675
(2S)-2-[(3-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenyl-propanoic acid
CID 504676
(2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenyl-propanoic acid
CID 504677
2-[Benzyl-(2,4-dichloro-benzoyl)-amino]-3-phenyl-propionic acid
CID 504682
(S)-2-(2,4-dichloro-N-(3-chlorobenzyl)benzamido)-3-phenylpropanoic acid
CID 504683
(S)-2-(2,4-dichloro-N-(3-fluorobenzyl)benzamido)-3-phenylpropanoic acid
CID 504684

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid (CID 504689) is (2S)-2-[(4-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid is N#Cc1ccc(CN(C(=O)c2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is KTMNMQVRGVRWAC-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H18Cl2N2O3/c25-19-10-11-20(21(26)13-19)23(29)28(15-18-8-6-17(14-27)7-9-18)22(24(30)31)12-16-4-2-1-3-5-16/h1-11,13,22H,12,15H2,(H,30,31)/t22-/m0/s1.
What are the key properties of (2S)-2-[(4-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(4-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-[(4-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 504689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).