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

C23H19Cl2NO3 — CID 504682

IUPAC(2S)-2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H19Cl2NO3/c24-18-11-12-19(20(25)14-18)22(27)26(15-17-9-5-2-6-10-17)21(23(28)29)13-16-7-3-1-4-8-16/h1-12,14,21H,13,15H2,(H,28,29)/t21-/m0/s1
InChIKeyDTTPNOZPVNDFEZ-NRFANRHFSA-N
MW428.32 g/mol
LogP5.33
Rot. Bonds7

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

(2S)-2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 504682) has the molecular formula C23H19Cl2NO3 and a molecular weight of 428.32 g/mol. Its IUPAC name is (2S)-2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
PubChem CID504682
Molecular FormulaC23H19Cl2NO3
Molecular Weight428.32 g/mol
Exact Mass427.07
IUPAC Name(2S)-2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H19Cl2NO3/c24-18-11-12-19(20(25)14-18)22(27)26(15-17-9-5-2-6-10-17)21(23(28)29)13-16-7-3-1-4-8-16/h1-12,14,21H,13,15H2,(H,28,29)/t21-/m0/s1
InChIKeyDTTPNOZPVNDFEZ-NRFANRHFSA-N
XLogP5.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.32
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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
(2S)-2-[(2,4-dichlorobenzoyl)-[(3-nitrophenyl)methyl]amino]-3-phenyl-propanoic Acid
CID 9912708
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''-(phenethylamino-methyl)-biphenyl-4-yl]-propionic acid
CID 44330565
(S)-2-(2-Chloro-benzoylamino)-3-(2''-dimethylaminomethyl-biphenyl-4-yl)-propionic acid
CID 44330626
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
(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-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid (CID 504682) is (2S)-2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is DTTPNOZPVNDFEZ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H19Cl2NO3/c24-18-11-12-19(20(25)14-18)22(27)26(15-17-9-5-2-6-10-17)21(23(28)29)13-16-7-3-1-4-8-16/h1-12,14,21H,13,15H2,(H,28,29)/t21-/m0/s1.
What are the key properties of (2S)-2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 428.32 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 504682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).