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

C24H21Cl2NO3 — CID 504685

IUPAC(2S)-2-[(2,4-dichlorobenzoyl)-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid
SMILESCc1cccc(CN(C(=O)c2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C24H21Cl2NO3/c1-16-6-5-9-18(12-16)15-27(23(28)20-11-10-19(25)14-21(20)26)22(24(29)30)13-17-7-3-2-4-8-17/h2-12,14,22H,13,15H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyJLXCKDPHJYBMIV-QFIPXVFZSA-N
MW442.34 g/mol
LogP5.64
Rot. Bonds7

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

(2S)-2-[(2,4-dichlorobenzoyl)-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid (PubChem CID 504685) has the molecular formula C24H21Cl2NO3 and a molecular weight of 442.34 g/mol. Its IUPAC name is (2S)-2-[(2,4-dichlorobenzoyl)-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dichlorobenzoyl)-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid
PubChem CID504685
Molecular FormulaC24H21Cl2NO3
Molecular Weight442.34 g/mol
Exact Mass441.09
IUPAC Name(2S)-2-[(2,4-dichlorobenzoyl)-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid
SMILESCc1cccc(CN(C(=O)c2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C24H21Cl2NO3/c1-16-6-5-9-18(12-16)15-27(23(28)20-11-10-19(25)14-21(20)26)22(24(29)30)13-17-7-3-2-4-8-17/h2-12,14,22H,13,15H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyJLXCKDPHJYBMIV-QFIPXVFZSA-N
XLogP5.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.34
LogP ≤ 55.64
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
N-[(2,6-dichlorophenyl)carbonyl]-4-(1,4-dimethyl-2-oxo-3-pyridinyl)-L-phenylalanine
CID 10139365
(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-propan-2-ylphenyl)propanoic acid
CID 11964724
(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
(S)-2-(2-Chloro-5-methyl-benzoylamino)-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 44461836
2-((4-Chlorophenyl)formamido)-3-phenylpropanoic acid
CID 2826193
(2S)-3-[4-[1-benzyl-6-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 71716980
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dichlorobenzoyl)-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2,4-dichlorobenzoyl)-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid (CID 504685) is (2S)-2-[(2,4-dichlorobenzoyl)-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dichlorobenzoyl)-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dichlorobenzoyl)-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid is Cc1cccc(CN(C(=O)c2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(2,4-dichlorobenzoyl)-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid?
The InChIKey is JLXCKDPHJYBMIV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21Cl2NO3/c1-16-6-5-9-18(12-16)15-27(23(28)20-11-10-19(25)14-21(20)26)22(24(29)30)13-17-7-3-2-4-8-17/h2-12,14,22H,13,15H2,1H3,(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dichlorobenzoyl)-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid?
(2S)-2-[(2,4-dichlorobenzoyl)-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid has a molecular weight of 442.34 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dichlorobenzoyl)-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 504685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).