(2S)-2-[(3,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid

C25H22Cl2N2O4 — CID 15984182

IUPAC(2S)-2-[(3,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid
SMILESO=C(CC[C@H](NCc1ccc(Cl)c(Cl)c1)C(=O)O)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H22Cl2N2O4/c26-20-11-6-16(14-21(20)27)15-28-22(25(32)33)12-13-23(30)29-24(31)19-9-7-18(8-10-19)17-4-2-1-3-5-17/h1-11,14,22,28H,12-13,15H2,(H,32,33)(H,29,30,31)/t22-/m0/s1
InChIKeyQROIDSHQYBNJRI-QFIPXVFZSA-N
MW485.37 g/mol
LogP4.94
Rot. Bonds9

About (2S)-2-[(3,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid

(2S)-2-[(3,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid (PubChem CID 15984182) has the molecular formula C25H22Cl2N2O4 and a molecular weight of 485.37 g/mol. Its IUPAC name is (2S)-2-[(3,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid
PubChem CID15984182
Molecular FormulaC25H22Cl2N2O4
Molecular Weight485.37 g/mol
Exact Mass484.10
IUPAC Name(2S)-2-[(3,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid
SMILESO=C(CC[C@H](NCc1ccc(Cl)c(Cl)c1)C(=O)O)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H22Cl2N2O4/c26-20-11-6-16(14-21(20)27)15-28-22(25(32)33)12-13-23(30)29-24(31)19-9-7-18(8-10-19)17-4-2-1-3-5-17/h1-11,14,22,28H,12-13,15H2,(H,32,33)(H,29,30,31)/t22-/m0/s1
InChIKeyQROIDSHQYBNJRI-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-[(2,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid
CID 15984180
(2S)-5-oxo-5-[(4-phenylbenzoyl)amino]-2-[[3-(trifluoromethyl)phenyl]methylamino]pentanoic acid
CID 15984317
(2S)-2-[(2-methylphenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid
CID 15984517
(2S)-2-(benzylamino)-5-[[4-(furan-2-yl)benzoyl]amino]-5-oxopentanoic acid
CID 15984990
2-[(3,4-dichlorophenyl)methylamino]butanedioic acid
CID 82364632
5-(3,4-dichlorophenyl)pentane-1,1,2,3-tetrol;4-phenylbenzoic acid
CID 155706395
(2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 70500330
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide
CID 2209802
2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528242
2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid
CID 82364711
N-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211336

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid (CID 15984182) is (2S)-2-[(3,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(3,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-[(3,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid is O=C(CC[C@H](NCc1ccc(Cl)c(Cl)c1)C(=O)O)NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[(3,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid?
The InChIKey is QROIDSHQYBNJRI-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22Cl2N2O4/c26-20-11-6-16(14-21(20)27)15-28-22(25(32)33)12-13-23(30)29-24(31)19-9-7-18(8-10-19)17-4-2-1-3-5-17/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-[(3,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid?
(2S)-2-[(3,4-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-[(3,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 15984182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).