(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(3,5-difluorobenzoyl)amino]pentanoic acid

C24H21ClF2N2O5S — CID 54390912

IUPAC(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(3,5-difluorobenzoyl)amino]pentanoic acid
SMILESO=C(NCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)c1cc(F)cc(F)c1
InChIInChI=1S/C24H21ClF2N2O5S/c25-18-7-3-15(4-8-18)16-5-9-21(10-6-16)35(33,34)29-22(24(31)32)2-1-11-28-23(30)17-12-19(26)14-20(27)13-17/h3-10,12-14,22,29H,1-2,11H2,(H,28,30)(H,31,32)/t22-/m0/s1
InChIKeyVGOKTHPJRJCCEK-QFIPXVFZSA-N
MW522.96 g/mol
LogP4.23
Rot. Bonds10

About (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(3,5-difluorobenzoyl)amino]pentanoic acid

(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(3,5-difluorobenzoyl)amino]pentanoic acid (PubChem CID 54390912) has the molecular formula C24H21ClF2N2O5S and a molecular weight of 522.96 g/mol. Its IUPAC name is (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(3,5-difluorobenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(3,5-difluorobenzoyl)amino]pentanoic acid
PubChem CID54390912
Molecular FormulaC24H21ClF2N2O5S
Molecular Weight522.96 g/mol
Exact Mass522.08
IUPAC Name(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(3,5-difluorobenzoyl)amino]pentanoic acid
SMILESO=C(NCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)c1cc(F)cc(F)c1
InChIInChI=1S/C24H21ClF2N2O5S/c25-18-7-3-15(4-8-18)16-5-9-21(10-6-16)35(33,34)29-22(24(31)32)2-1-11-28-23(30)17-12-19(26)14-20(27)13-17/h3-10,12-14,22,29H,1-2,11H2,(H,28,30)(H,31,32)/t22-/m0/s1
InChIKeyVGOKTHPJRJCCEK-QFIPXVFZSA-N
XLogP4.23
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.96
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(3,5-difluorobenzoyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(3,5-difluorobenzoyl)amino]pentanoic acid (CID 54390912) is (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(3,5-difluorobenzoyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(3,5-difluorobenzoyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(3,5-difluorobenzoyl)amino]pentanoic acid is O=C(NCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)c1cc(F)cc(F)c1.
What is the InChIKey of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(3,5-difluorobenzoyl)amino]pentanoic acid?
The InChIKey is VGOKTHPJRJCCEK-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21ClF2N2O5S/c25-18-7-3-15(4-8-18)16-5-9-21(10-6-16)35(33,34)29-22(24(31)32)2-1-11-28-23(30)17-12-19(26)14-20(27)13-17/h3-10,12-14,22,29H,1-2,11H2,(H,28,30)(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(3,5-difluorobenzoyl)amino]pentanoic acid?
(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(3,5-difluorobenzoyl)amino]pentanoic acid has a molecular weight of 522.96 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(3,5-difluorobenzoyl)amino]pentanoic acid is sourced from PubChem (CID 54390912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).