2-(2-phenylpropylsulfonylamino)butanoic acid

C13H19NO4S — CID 80686458

IUPAC2-(2-phenylpropylsulfonylamino)butanoic acid
SMILESCCC(NS(=O)(=O)CC(C)c1ccccc1)C(=O)O
InChIInChI=1S/C13H19NO4S/c1-3-12(13(15)16)14-19(17,18)9-10(2)11-7-5-4-6-8-11/h4-8,10,12,14H,3,9H2,1-2H3,(H,15,16)
InChIKeyXQCGGTIJICLKJQ-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.57
Rot. Bonds7

About 2-(2-phenylpropylsulfonylamino)butanoic acid

2-(2-phenylpropylsulfonylamino)butanoic acid (PubChem CID 80686458) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 2-(2-phenylpropylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name2-(2-phenylpropylsulfonylamino)butanoic acid
PubChem CID80686458
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name2-(2-phenylpropylsulfonylamino)butanoic acid
SMILESCCC(NS(=O)(=O)CC(C)c1ccccc1)C(=O)O
InChIInChI=1S/C13H19NO4S/c1-3-12(13(15)16)14-19(17,18)9-10(2)11-7-5-4-6-8-11/h4-8,10,12,14H,3,9H2,1-2H3,(H,15,16)
InChIKeyXQCGGTIJICLKJQ-UHFFFAOYSA-N
XLogP1.57
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(2-phenylpropylsulfonylamino)butanoic 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

(2S)-4-hydroxy-2-(2-phenylpropylsulfonylamino)butanoic acid
CID 104935033
(2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid
CID 80690279
N-(1,3-dihydroxypropan-2-yl)-2-phenylpropane-1-sulfonamide
CID 80686550
3-(2-phenylpropylsulfonylamino)butanoic acid
CID 80686387
N-(2-oxopropyl)-2-phenylpropane-1-sulfonamide
CID 80686698
2-methyl-2-(2-phenylpropylsulfonylamino)propanoic acid
CID 80686315
N-ethoxy-2-phenylpropane-1-sulfonamide
CID 80686317
N-(1-cyanopropan-2-yl)-2-phenylpropane-1-sulfonamide
CID 80686692
2-phenylpropane-1-sulfonic acid
CID 18989058
N-(3-hydroxy-2-methylpropyl)-2-phenylpropane-1-sulfonamide
CID 80686189
(2S)-2-(2-methoxypropylsulfonylamino)-2-phenylacetic acid
CID 122067686
2-[(2-methyl-1-phenylpropyl)amino]butanoic acid
CID 113292394

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylpropylsulfonylamino)butanoic acid?
The IUPAC name of 2-(2-phenylpropylsulfonylamino)butanoic acid (CID 80686458) is 2-(2-phenylpropylsulfonylamino)butanoic acid.
What is the SMILES notation for 2-(2-phenylpropylsulfonylamino)butanoic acid?
The canonical SMILES for 2-(2-phenylpropylsulfonylamino)butanoic acid is CCC(NS(=O)(=O)CC(C)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-phenylpropylsulfonylamino)butanoic acid?
The InChIKey is XQCGGTIJICLKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-3-12(13(15)16)14-19(17,18)9-10(2)11-7-5-4-6-8-11/h4-8,10,12,14H,3,9H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-phenylpropylsulfonylamino)butanoic acid?
2-(2-phenylpropylsulfonylamino)butanoic acid has a molecular weight of 285.36 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylpropylsulfonylamino)butanoic acid is sourced from PubChem (CID 80686458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).