(2S)-2-[(2,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid

C25H22Cl2N2O4 — CID 15984180

IUPAC(2S)-2-[(2,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid
SMILESO=C(CC[C@H](NCc1ccc(Cl)cc1Cl)C(=O)O)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H22Cl2N2O4/c26-20-11-10-19(21(27)14-20)15-28-22(25(32)33)12-13-23(30)29-24(31)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-11,14,22,28H,12-13,15H2,(H,32,33)(H,29,30,31)/t22-/m0/s1
InChIKeyRPIWGDWFRLXXLA-QFIPXVFZSA-N
MW485.37 g/mol
LogP4.94
Rot. Bonds9

About (2S)-2-[(2,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid

(2S)-2-[(2,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid (PubChem CID 15984180) has the molecular formula C25H22Cl2N2O4 and a molecular weight of 485.37 g/mol. Its IUPAC name is (2S)-2-[(2,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid
PubChem CID15984180
Molecular FormulaC25H22Cl2N2O4
Molecular Weight485.37 g/mol
Exact Mass484.10
IUPAC Name(2S)-2-[(2,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid
SMILESO=C(CC[C@H](NCc1ccc(Cl)cc1Cl)C(=O)O)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H22Cl2N2O4/c26-20-11-10-19(21(27)14-20)15-28-22(25(32)33)12-13-23(30)29-24(31)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-11,14,22,28H,12-13,15H2,(H,32,33)(H,29,30,31)/t22-/m0/s1
InChIKeyRPIWGDWFRLXXLA-QFIPXVFZSA-N
XLogP4.94
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid
CID 15984182
(2S)-2-[(2-methylphenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid
CID 15984517
(2S)-5-oxo-5-[(4-phenylbenzoyl)amino]-2-[[3-(trifluoromethyl)phenyl]methylamino]pentanoic acid
CID 15984317
(2S)-2-(benzylamino)-5-[[4-(furan-2-yl)benzoyl]amino]-5-oxopentanoic acid
CID 15984990
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-phenylbenzamide
CID 19396909
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylpropanoic acid
CID 62675142
4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylbutanoic acid
CID 80538312
2-[(2,4-dichlorophenyl)methylamino]-1,2-diphenylethanone
CID 134096147
2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-sulfanylbutanoic acid
CID 114212535
2-[[2-(2,4-dichlorophenyl)acetyl]amino]pentanoic acid
CID 43630804
2-[(2,5-dichlorophenyl)methylamino]pentanoic acid
CID 65316981
2,4-dichloro-N-[2-[(4-phenylbenzoyl)amino]ethyl]benzamide
CID 108570885

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-[(2,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid (CID 15984180) is (2S)-2-[(2,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid is O=C(CC[C@H](NCc1ccc(Cl)cc1Cl)C(=O)O)NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[(2,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid?
The InChIKey is RPIWGDWFRLXXLA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22Cl2N2O4/c26-20-11-10-19(21(27)14-20)15-28-22(25(32)33)12-13-23(30)29-24(31)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-11,14,22,28H,12-13,15H2,(H,32,33)(H,29,30,31)/t22-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid?
(2S)-2-[(2,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid has a molecular weight of 485.37 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 15984180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).