(4S)-4-tert-butylsulfonyl-4-phenylbutanoic acid

C14H20O4S — CID 67797417

IUPAC(4S)-4-tert-butylsulfonyl-4-phenylbutanoic acid
SMILESCC(C)(C)S(=O)(=O)[C@@H](CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H20O4S/c1-14(2,3)19(17,18)12(9-10-13(15)16)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyWKBIULMWJHWZAU-LBPRGKRZSA-N
MW284.38 g/mol
LogP2.81
Rot. Bonds5

About (4S)-4-tert-butylsulfonyl-4-phenylbutanoic acid

(4S)-4-tert-butylsulfonyl-4-phenylbutanoic acid (PubChem CID 67797417) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is (4S)-4-tert-butylsulfonyl-4-phenylbutanoic acid.

Molecular Properties

Compound Name(4S)-4-tert-butylsulfonyl-4-phenylbutanoic acid
PubChem CID67797417
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name(4S)-4-tert-butylsulfonyl-4-phenylbutanoic acid
SMILESCC(C)(C)S(=O)(=O)[C@@H](CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H20O4S/c1-14(2,3)19(17,18)12(9-10-13(15)16)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyWKBIULMWJHWZAU-LBPRGKRZSA-N
XLogP2.81
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-4-tert-butylsulfonyl-4-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[methyl(propan-2-yl)sulfamoyl]amino]-4-phenylbutanoic acid
CID 61455733
4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid
CID 62680099
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337
4-(butan-2-ylamino)-4-phenylbutanoic acid
CID 79694517
(4S)-5-amino-4-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 67332902
4-(cyclopentylsulfonylamino)-4-phenylbutanoic acid
CID 105360745
4-(2-methylbutanoylamino)-4-phenylbutanoic acid
CID 60825193
4-(3,3-diphenylpropanoylamino)-4-methylpentanoic acid
CID 119204427
5-phenylnonanedioic acid
CID 54103206
4-[[(2S)-2-phenylpropanoyl]amino]pentanoic acid
CID 120689373
ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate
CID 23504088
4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid
CID 61161871

Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butylsulfonyl-4-phenylbutanoic acid?
The IUPAC name of (4S)-4-tert-butylsulfonyl-4-phenylbutanoic acid (CID 67797417) is (4S)-4-tert-butylsulfonyl-4-phenylbutanoic acid.
What is the SMILES notation for (4S)-4-tert-butylsulfonyl-4-phenylbutanoic acid?
The canonical SMILES for (4S)-4-tert-butylsulfonyl-4-phenylbutanoic acid is CC(C)(C)S(=O)(=O)[C@@H](CCC(=O)O)c1ccccc1.
What is the InChIKey of (4S)-4-tert-butylsulfonyl-4-phenylbutanoic acid?
The InChIKey is WKBIULMWJHWZAU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20O4S/c1-14(2,3)19(17,18)12(9-10-13(15)16)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (4S)-4-tert-butylsulfonyl-4-phenylbutanoic acid?
(4S)-4-tert-butylsulfonyl-4-phenylbutanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butylsulfonyl-4-phenylbutanoic acid is sourced from PubChem (CID 67797417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).