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

C11H10FN3O5S — CID 104935170

IUPAC(2R)-4-amino-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
SMILESN#Cc1cc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)ccc1F
InChIInChI=1S/C11H10FN3O5S/c12-8-2-1-7(3-6(8)5-13)21(19,20)15-9(11(17)18)4-10(14)16/h1-3,9,15H,4H2,(H2,14,16)(H,17,18)/t9-/m1/s1
InChIKeyRGKTYXCCZLQRAO-SECBINFHSA-N
MW315.28 g/mol
LogP-0.70
Rot. Bonds6

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

(2R)-4-amino-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-oxobutanoic acid (PubChem CID 104935170) has the molecular formula C11H10FN3O5S and a molecular weight of 315.28 g/mol. Its IUPAC name is (2R)-4-amino-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
PubChem CID104935170
Molecular FormulaC11H10FN3O5S
Molecular Weight315.28 g/mol
Exact Mass315.03
IUPAC Name(2R)-4-amino-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
SMILESN#Cc1cc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)ccc1F
InChIInChI=1S/C11H10FN3O5S/c12-8-2-1-7(3-6(8)5-13)21(19,20)15-9(11(17)18)4-10(14)16/h1-3,9,15H,4H2,(H2,14,16)(H,17,18)/t9-/m1/s1
InChIKeyRGKTYXCCZLQRAO-SECBINFHSA-N
XLogP-0.70
TPSA150.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933845
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 63287865
(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 79011250
2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanamide
CID 63239306
methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoate
CID 63288587
(2R)-4-amino-2-[(3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 30052010
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 63288060
4-amino-2-[(3-chlorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 43084159
3-cyano-4-fluorobenzenesulfonohydrazide
CID 63288067
3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 113318233
(2R)-2-[(3-acetylphenyl)sulfonylamino]-4-amino-4-oxobutanoic acid
CID 28538089
(2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 104935145

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-oxobutanoic acid (CID 104935170) is (2R)-4-amino-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-oxobutanoic acid is N#Cc1cc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)ccc1F.
What is the InChIKey of (2R)-4-amino-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-oxobutanoic acid?
The InChIKey is RGKTYXCCZLQRAO-SECBINFHSA-N. The full InChI is InChI=1S/C11H10FN3O5S/c12-8-2-1-7(3-6(8)5-13)21(19,20)15-9(11(17)18)4-10(14)16/h1-3,9,15H,4H2,(H2,14,16)(H,17,18)/t9-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-oxobutanoic acid has a molecular weight of 315.28 g/mol, XLogP of -0.70, 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-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 104935170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).