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

C25H24ClNO4S — CID 25263186

IUPAC(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(cyclopropylmethyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)N(CC1CC1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H24ClNO4S/c26-22-12-8-20(9-13-22)21-10-14-23(15-11-21)32(30,31)27(17-19-6-7-19)24(25(28)29)16-18-4-2-1-3-5-18/h1-5,8-15,19,24H,6-7,16-17H2,(H,28,29)/t24-/m1/s1
InChIKeyNGFCSUQJIOQASX-XMMPIXPASA-N
MW469.99 g/mol
LogP5.10
Rot. Bonds9

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

(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(cyclopropylmethyl)amino]-3-phenylpropanoic acid (PubChem CID 25263186) has the molecular formula C25H24ClNO4S and a molecular weight of 469.99 g/mol. Its IUPAC name is (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(cyclopropylmethyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(cyclopropylmethyl)amino]-3-phenylpropanoic acid
PubChem CID25263186
Molecular FormulaC25H24ClNO4S
Molecular Weight469.99 g/mol
Exact Mass469.11
IUPAC Name(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(cyclopropylmethyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)N(CC1CC1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H24ClNO4S/c26-22-12-8-20(9-13-22)21-10-14-23(15-11-21)32(30,31)27(17-19-6-7-19)24(25(28)29)16-18-4-2-1-3-5-18/h1-5,8-15,19,24H,6-7,16-17H2,(H,28,29)/t24-/m1/s1
InChIKeyNGFCSUQJIOQASX-XMMPIXPASA-N
XLogP5.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.99
LogP ≤ 55.10
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-(cyclopropylmethyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(cyclopropylmethyl)amino]-3-phenylpropanoic acid (CID 25263186) is (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(cyclopropylmethyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(cyclopropylmethyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(cyclopropylmethyl)amino]-3-phenylpropanoic acid is O=C(O)[C@@H](Cc1ccccc1)N(CC1CC1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(cyclopropylmethyl)amino]-3-phenylpropanoic acid?
The InChIKey is NGFCSUQJIOQASX-XMMPIXPASA-N. The full InChI is InChI=1S/C25H24ClNO4S/c26-22-12-8-20(9-13-22)21-10-14-23(15-11-21)32(30,31)27(17-19-6-7-19)24(25(28)29)16-18-4-2-1-3-5-18/h1-5,8-15,19,24H,6-7,16-17H2,(H,28,29)/t24-/m1/s1.
What are the key properties of (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(cyclopropylmethyl)amino]-3-phenylpropanoic acid?
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-(cyclopropylmethyl)amino]-3-phenylpropanoic acid has a molecular weight of 469.99 g/mol, XLogP of 5.10, 9 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-(cyclopropylmethyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 25263186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).