(2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid

C13H18N2O5S — CID 80690279

IUPAC(2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid
SMILESCC(CS(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)c1ccccc1
InChIInChI=1S/C13H18N2O5S/c1-9(10-5-3-2-4-6-10)8-21(19,20)15-11(13(17)18)7-12(14)16/h2-6,9,11,15H,7-8H2,1H3,(H2,14,16)(H,17,18)/t9?,11-/m0/s1
InChIKeyXXCGPGXAPFFONN-UMJHXOGRSA-N
MW314.36 g/mol
LogP0.04
Rot. Bonds8

About (2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid

(2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid (PubChem CID 80690279) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid
PubChem CID80690279
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid
SMILESCC(CS(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)c1ccccc1
InChIInChI=1S/C13H18N2O5S/c1-9(10-5-3-2-4-6-10)8-21(19,20)15-11(13(17)18)7-12(14)16/h2-6,9,11,15H,7-8H2,1H3,(H2,14,16)(H,17,18)/t9?,11-/m0/s1
InChIKeyXXCGPGXAPFFONN-UMJHXOGRSA-N
XLogP0.04
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-phenylpropylsulfonylamino)butanoic acid
CID 80686458
(2S)-4-hydroxy-2-(2-phenylpropylsulfonylamino)butanoic acid
CID 104935033
3-(2-phenylpropylsulfonylamino)butanoic acid
CID 80686387
N-(1,3-dihydroxypropan-2-yl)-2-phenylpropane-1-sulfonamide
CID 80686550
(2R)-4-amino-4-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 104935181
(2S)-4-amino-4-oxo-2-(propan-2-ylsulfonylamino)butanoic acid
CID 63715580
2-methyl-2-(2-phenylpropylsulfonylamino)propanoic acid
CID 80686315
(2R)-4-amino-2-[(2-chlorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 28828867
4-amino-2-(naphthalen-1-ylsulfonylamino)-4-oxobutanoic acid
CID 22476015
(2R)-2-[(3-acetylphenyl)sulfonylamino]-4-amino-4-oxobutanoic acid
CID 28538089
N-(2-oxopropyl)-2-phenylpropane-1-sulfonamide
CID 80686698
4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 43084160

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid (CID 80690279) is (2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid is CC(CS(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid?
The InChIKey is XXCGPGXAPFFONN-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9(10-5-3-2-4-6-10)8-21(19,20)15-11(13(17)18)7-12(14)16/h2-6,9,11,15H,7-8H2,1H3,(H2,14,16)(H,17,18)/t9?,11-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid?
(2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid is sourced from PubChem (CID 80690279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).