(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid

C16H17NO4S — CID 686492

IUPAC(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C16H17NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19)/t15-/m1/s1
InChIKeyCGRCVIZBNRUWLY-OAHLLOKOSA-N
MW319.38 g/mol
LogP1.97
Rot. Bonds6

About (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid

(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 686492) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID686492
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C16H17NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19)/t15-/m1/s1
InChIKeyCGRCVIZBNRUWLY-OAHLLOKOSA-N
XLogP1.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid (CID 686492) is (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid is Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is CGRCVIZBNRUWLY-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19)/t15-/m1/s1.
What are the key properties of (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 319.38 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 686492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).