(2R)-2-[(3-acetylphenyl)sulfonylamino]-4-amino-4-oxobutanoic acid

C12H14N2O6S — CID 28538089

IUPAC(2R)-2-[(3-acetylphenyl)sulfonylamino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)c1cccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)c1
InChIInChI=1S/C12H14N2O6S/c1-7(15)8-3-2-4-9(5-8)21(19,20)14-10(12(17)18)6-11(13)16/h2-5,10,14H,6H2,1H3,(H2,13,16)(H,17,18)/t10-/m1/s1
InChIKeyOEXWAECXFKHOFE-SNVBAGLBSA-N
MW314.32 g/mol
LogP-0.50
Rot. Bonds7

About (2R)-2-[(3-acetylphenyl)sulfonylamino]-4-amino-4-oxobutanoic acid

(2R)-2-[(3-acetylphenyl)sulfonylamino]-4-amino-4-oxobutanoic acid (PubChem CID 28538089) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is (2R)-2-[(3-acetylphenyl)sulfonylamino]-4-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-acetylphenyl)sulfonylamino]-4-amino-4-oxobutanoic acid
PubChem CID28538089
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name(2R)-2-[(3-acetylphenyl)sulfonylamino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)c1cccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)c1
InChIInChI=1S/C12H14N2O6S/c1-7(15)8-3-2-4-9(5-8)21(19,20)14-10(12(17)18)6-11(13)16/h2-5,10,14H,6H2,1H3,(H2,13,16)(H,17,18)/t10-/m1/s1
InChIKeyOEXWAECXFKHOFE-SNVBAGLBSA-N
XLogP-0.50
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(3-acetylphenyl)sulfonylamino]-4-amino-4-oxobutanoic 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-amino-2-[(3-chlorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 43084159
(2R)-4-amino-2-[(3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 30052010
2-[(3-acetylphenyl)sulfonylamino]hexanoic acid
CID 43386720
(2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29276801
(2R)-2-[(3-acetylphenyl)sulfonylamino]propanoic acid
CID 29049479
2-[(3-acetylphenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 43080124
3-acetyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 17435348
(2R)-4-amino-4-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 104935181
4-amino-4-oxo-2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanoic acid
CID 18717057
(2R)-4-amino-2-[[3-(dimethylamino)-4-methylphenyl]sulfonylamino]-4-oxobutanoic acid
CID 167896354
3-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501743
(2R)-4-amino-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 104935170

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-acetylphenyl)sulfonylamino]-4-amino-4-oxobutanoic acid?
The IUPAC name of (2R)-2-[(3-acetylphenyl)sulfonylamino]-4-amino-4-oxobutanoic acid (CID 28538089) is (2R)-2-[(3-acetylphenyl)sulfonylamino]-4-amino-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-[(3-acetylphenyl)sulfonylamino]-4-amino-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-[(3-acetylphenyl)sulfonylamino]-4-amino-4-oxobutanoic acid is CC(=O)c1cccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)c1.
What is the InChIKey of (2R)-2-[(3-acetylphenyl)sulfonylamino]-4-amino-4-oxobutanoic acid?
The InChIKey is OEXWAECXFKHOFE-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-7(15)8-3-2-4-9(5-8)21(19,20)14-10(12(17)18)6-11(13)16/h2-5,10,14H,6H2,1H3,(H2,13,16)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[(3-acetylphenyl)sulfonylamino]-4-amino-4-oxobutanoic acid?
(2R)-2-[(3-acetylphenyl)sulfonylamino]-4-amino-4-oxobutanoic acid has a molecular weight of 314.32 g/mol, XLogP of -0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-acetylphenyl)sulfonylamino]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 28538089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).