(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-phenylethyl)amino]-3-phenylpropanoic acid

C29H26ClNO4S — CID 25263189

IUPAC(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-phenylethyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)N(CCc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H26ClNO4S/c30-26-15-11-24(12-16-26)25-13-17-27(18-14-25)36(34,35)31(20-19-22-7-3-1-4-8-22)28(29(32)33)21-23-9-5-2-6-10-23/h1-18,28H,19-21H2,(H,32,33)/t28-/m1/s1
InChIKeyWCWZKKRERSWGIV-MUUNZHRXSA-N
MW520.05 g/mol
LogP5.94
Rot. Bonds10

About (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-phenylethyl)amino]-3-phenylpropanoic acid

(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-phenylethyl)amino]-3-phenylpropanoic acid (PubChem CID 25263189) has the molecular formula C29H26ClNO4S and a molecular weight of 520.05 g/mol. Its IUPAC name is (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-phenylethyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-phenylethyl)amino]-3-phenylpropanoic acid
PubChem CID25263189
Molecular FormulaC29H26ClNO4S
Molecular Weight520.05 g/mol
Exact Mass519.13
IUPAC Name(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-phenylethyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)N(CCc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H26ClNO4S/c30-26-15-11-24(12-16-26)25-13-17-27(18-14-25)36(34,35)31(20-19-22-7-3-1-4-8-22)28(29(32)33)21-23-9-5-2-6-10-23/h1-18,28H,19-21H2,(H,32,33)/t28-/m1/s1
InChIKeyWCWZKKRERSWGIV-MUUNZHRXSA-N
XLogP5.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.05
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-phenylethyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-phenylethyl)amino]-3-phenylpropanoic acid (CID 25263189) is (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-phenylethyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-phenylethyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-phenylethyl)amino]-3-phenylpropanoic acid is O=C(O)[C@@H](Cc1ccccc1)N(CCc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-phenylethyl)amino]-3-phenylpropanoic acid?
The InChIKey is WCWZKKRERSWGIV-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H26ClNO4S/c30-26-15-11-24(12-16-26)25-13-17-27(18-14-25)36(34,35)31(20-19-22-7-3-1-4-8-22)28(29(32)33)21-23-9-5-2-6-10-23/h1-18,28H,19-21H2,(H,32,33)/t28-/m1/s1.
What are the key properties of (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-phenylethyl)amino]-3-phenylpropanoic acid?
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-phenylethyl)amino]-3-phenylpropanoic acid has a molecular weight of 520.05 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-phenylethyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 25263189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).