(2S)-2-[[(3R)-1-(2-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-[4-(2,4-dichlorophenyl)phenyl]propanoic acid

C28H25Cl3N2O4 — CID 70097728

IUPAC(2S)-2-[[(3R)-1-(2-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-[4-(2,4-dichlorophenyl)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccc(Cl)cc2Cl)cc1)C(=O)O)[C@@H]1CCCN(C(=O)c2ccccc2Cl)C1
InChIInChI=1S/C28H25Cl3N2O4/c29-20-11-12-21(24(31)15-20)18-9-7-17(8-10-18)14-25(28(36)37)32-26(34)19-4-3-13-33(16-19)27(35)22-5-1-2-6-23(22)30/h1-2,5-12,15,19,25H,3-4,13-14,16H2,(H,32,34)(H,36,37)/t19-,25+/m1/s1
InChIKeyXPYWGKMKXICCTJ-CLOONOSVSA-N
MW559.88 g/mol
LogP5.98
Rot. Bonds7

About (2S)-2-[[(3R)-1-(2-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-[4-(2,4-dichlorophenyl)phenyl]propanoic acid

(2S)-2-[[(3R)-1-(2-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-[4-(2,4-dichlorophenyl)phenyl]propanoic acid (PubChem CID 70097728) has the molecular formula C28H25Cl3N2O4 and a molecular weight of 559.88 g/mol. Its IUPAC name is (2S)-2-[[(3R)-1-(2-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-[4-(2,4-dichlorophenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R)-1-(2-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-[4-(2,4-dichlorophenyl)phenyl]propanoic acid
PubChem CID70097728
Molecular FormulaC28H25Cl3N2O4
Molecular Weight559.88 g/mol
Exact Mass558.09
IUPAC Name(2S)-2-[[(3R)-1-(2-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-[4-(2,4-dichlorophenyl)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccc(Cl)cc2Cl)cc1)C(=O)O)[C@@H]1CCCN(C(=O)c2ccccc2Cl)C1
InChIInChI=1S/C28H25Cl3N2O4/c29-20-11-12-21(24(31)15-20)18-9-7-17(8-10-18)14-25(28(36)37)32-26(34)19-4-3-13-33(16-19)27(35)22-5-1-2-6-23(22)30/h1-2,5-12,15,19,25H,3-4,13-14,16H2,(H,32,34)(H,36,37)/t19-,25+/m1/s1
InChIKeyXPYWGKMKXICCTJ-CLOONOSVSA-N
XLogP5.98
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.88
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-benzoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119165825
(2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 125149297
(2S)-2-[[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 119366391
(2R)-2-[(1-benzylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119367101
2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119165985
2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]benzoic acid
CID 20687428
1-(2-chlorobenzoyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 50804467
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71710466
(3S)-1-(2-chlorobenzoyl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 94082332
N-benzhydryl-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 3410633
(2S)-3-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 68803048

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-1-(2-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-[4-(2,4-dichlorophenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(3R)-1-(2-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-[4-(2,4-dichlorophenyl)phenyl]propanoic acid (CID 70097728) is (2S)-2-[[(3R)-1-(2-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-[4-(2,4-dichlorophenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(3R)-1-(2-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-[4-(2,4-dichlorophenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(3R)-1-(2-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-[4-(2,4-dichlorophenyl)phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2ccc(Cl)cc2Cl)cc1)C(=O)O)[C@@H]1CCCN(C(=O)c2ccccc2Cl)C1.
What is the InChIKey of (2S)-2-[[(3R)-1-(2-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-[4-(2,4-dichlorophenyl)phenyl]propanoic acid?
The InChIKey is XPYWGKMKXICCTJ-CLOONOSVSA-N. The full InChI is InChI=1S/C28H25Cl3N2O4/c29-20-11-12-21(24(31)15-20)18-9-7-17(8-10-18)14-25(28(36)37)32-26(34)19-4-3-13-33(16-19)27(35)22-5-1-2-6-23(22)30/h1-2,5-12,15,19,25H,3-4,13-14,16H2,(H,32,34)(H,36,37)/t19-,25+/m1/s1.
What are the key properties of (2S)-2-[[(3R)-1-(2-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-[4-(2,4-dichlorophenyl)phenyl]propanoic acid?
(2S)-2-[[(3R)-1-(2-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-[4-(2,4-dichlorophenyl)phenyl]propanoic acid has a molecular weight of 559.88 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-1-(2-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-[4-(2,4-dichlorophenyl)phenyl]propanoic acid is sourced from PubChem (CID 70097728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).