(2R)-2-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid

C28H24ClNO4S — CID 25263188

IUPAC(2R)-2-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H24ClNO4S/c29-25-15-11-23(12-16-25)24-13-17-26(18-14-24)35(33,34)30(20-22-9-5-2-6-10-22)27(28(31)32)19-21-7-3-1-4-8-21/h1-18,27H,19-20H2,(H,31,32)/t27-/m1/s1
InChIKeyXQOPTOJHOXSCDC-HHHXNRCGSA-N
MW506.02 g/mol
LogP5.89
Rot. Bonds9

About (2R)-2-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid

(2R)-2-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 25263188) has the molecular formula C28H24ClNO4S and a molecular weight of 506.02 g/mol. Its IUPAC name is (2R)-2-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID25263188
Molecular FormulaC28H24ClNO4S
Molecular Weight506.02 g/mol
Exact Mass505.11
IUPAC Name(2R)-2-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H24ClNO4S/c29-25-15-11-23(12-16-25)24-13-17-26(18-14-24)35(33,34)30(20-22-9-5-2-6-10-22)27(28(31)32)19-21-7-3-1-4-8-21/h1-18,27H,19-20H2,(H,31,32)/t27-/m1/s1
InChIKeyXQOPTOJHOXSCDC-HHHXNRCGSA-N
XLogP5.89
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.02
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 25263188) is (2R)-2-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid is O=C(O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-2-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is XQOPTOJHOXSCDC-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H24ClNO4S/c29-25-15-11-23(12-16-25)24-13-17-26(18-14-24)35(33,34)30(20-22-9-5-2-6-10-22)27(28(31)32)19-21-7-3-1-4-8-21/h1-18,27H,19-20H2,(H,31,32)/t27-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
(2R)-2-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 506.02 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 25263188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).