(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoic acid

C21H25NO4S — CID 45290696

IUPAC(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C21H25NO4S/c23-21(24)20(15-16-7-3-1-4-8-16)22-27(25,26)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1,3-4,7-8,11-14,17,20,22H,2,5-6,9-10,15H2,(H,23,24)/t20-/m0/s1
InChIKeyQEZHKZSPRKTUBL-FQEVSTJZSA-N
MW387.50 g/mol
LogP3.71
Rot. Bonds7

About (2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoic acid

(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 45290696) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID45290696
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C21H25NO4S/c23-21(24)20(15-16-7-3-1-4-8-16)22-27(25,26)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1,3-4,7-8,11-14,17,20,22H,2,5-6,9-10,15H2,(H,23,24)/t20-/m0/s1
InChIKeyQEZHKZSPRKTUBL-FQEVSTJZSA-N
XLogP3.71
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
(2S)-N-cyclooctyl-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541243
(2R)-2-(cyclohexylsulfonylamino)-3-phenylpropanoic acid
CID 104901982
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-cyclopentyl-3-phenylpropanamide
CID 124583658
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-cyclopentyl-3-phenylpropanamide
CID 40931957
(2S)-3-phenyl-2-[[4-(piperidin-1-yldiazenyl)phenyl]sulfonylamino]propanoic acid
CID 42531153
2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 43827519
(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 1112091
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 87106127
(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
CID 1491108

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoic acid (CID 45290696) is (2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of (2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is QEZHKZSPRKTUBL-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25NO4S/c23-21(24)20(15-16-7-3-1-4-8-16)22-27(25,26)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1,3-4,7-8,11-14,17,20,22H,2,5-6,9-10,15H2,(H,23,24)/t20-/m0/s1.
What are the key properties of (2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoic acid?
(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 387.50 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 45290696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).