(2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid

C12H13N3O5S — CID 104935145

IUPAC(2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
SMILESCc1cc(C#N)ccc1S(=O)(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H13N3O5S/c1-7-4-8(6-13)2-3-10(7)21(19,20)15-9(12(17)18)5-11(14)16/h2-4,9,15H,5H2,1H3,(H2,14,16)(H,17,18)/t9-/m1/s1
InChIKeyXWYGMYMCVPRSEK-SECBINFHSA-N
MW311.32 g/mol
LogP-0.53
Rot. Bonds6

About (2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid (PubChem CID 104935145) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is (2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
PubChem CID104935145
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name(2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
SMILESCc1cc(C#N)ccc1S(=O)(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H13N3O5S/c1-7-4-8(6-13)2-3-10(7)21(19,20)15-9(12(17)18)5-11(14)16/h2-4,9,15H,5H2,1H3,(H2,14,16)(H,17,18)/t9-/m1/s1
InChIKeyXWYGMYMCVPRSEK-SECBINFHSA-N
XLogP-0.53
TPSA150.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 103862730
(2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 103862630
(2S)-4-amino-2-[(2-chloro-5-cyanophenyl)sulfonylamino]-4-oxobutanoic acid
CID 80696808
methyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate
CID 103916486
3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 104936327
(2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 28828841
4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 43084160
(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 61141616
(2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid
CID 104935465
(2R)-4-amino-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 104935170
N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide
CID 97238595
3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid
CID 104936574

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid (CID 104935145) is (2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid is Cc1cc(C#N)ccc1S(=O)(=O)N[C@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid?
The InChIKey is XWYGMYMCVPRSEK-SECBINFHSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-7-4-8(6-13)2-3-10(7)21(19,20)15-9(12(17)18)5-11(14)16/h2-4,9,15H,5H2,1H3,(H2,14,16)(H,17,18)/t9-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid has a molecular weight of 311.32 g/mol, XLogP of -0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 104935145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).