(2S)-5-amino-2-[(3-cyanophenyl)sulfonylamino]-5-oxopentanoic acid

C12H13N3O5S — CID 28527492

IUPAC(2S)-5-amino-2-[(3-cyanophenyl)sulfonylamino]-5-oxopentanoic acid
SMILESN#Cc1cccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)O)c1
InChIInChI=1S/C12H13N3O5S/c13-7-8-2-1-3-9(6-8)21(19,20)15-10(12(17)18)4-5-11(14)16/h1-3,6,10,15H,4-5H2,(H2,14,16)(H,17,18)/t10-/m0/s1
InChIKeyLWSIKLBBTBAXAJ-JTQLQIEISA-N
MW311.32 g/mol
LogP-0.44
Rot. Bonds7

About (2S)-5-amino-2-[(3-cyanophenyl)sulfonylamino]-5-oxopentanoic acid

(2S)-5-amino-2-[(3-cyanophenyl)sulfonylamino]-5-oxopentanoic acid (PubChem CID 28527492) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is (2S)-5-amino-2-[(3-cyanophenyl)sulfonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[(3-cyanophenyl)sulfonylamino]-5-oxopentanoic acid
PubChem CID28527492
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name(2S)-5-amino-2-[(3-cyanophenyl)sulfonylamino]-5-oxopentanoic acid
SMILESN#Cc1cccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)O)c1
InChIInChI=1S/C12H13N3O5S/c13-7-8-2-1-3-9(6-8)21(19,20)15-10(12(17)18)4-5-11(14)16/h1-3,6,10,15H,4-5H2,(H2,14,16)(H,17,18)/t10-/m0/s1
InChIKeyLWSIKLBBTBAXAJ-JTQLQIEISA-N
XLogP-0.44
TPSA150.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-5-amino-2-[(3-methoxyphenyl)sulfonylamino]-5-oxopentanoic acid
CID 81264713
(2R)-5-amino-2-[(3,4-dichlorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 104935542
2-(benzenesulfonamido)pentanediamide
CID 71384470
(2S)-5-amino-2-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 104934647
(2S)-5-amino-2-[(4-bromo-3-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 61141460
4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540461
(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid
CID 2422440
3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 75496514
3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 42999377
(2S)-5-amino-2-[(2,3-dichlorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 61141276
3-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide
CID 103837026
3-cyano-N-(1-phenylpropan-2-yl)benzenesulfonamide
CID 63010767

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[(3-cyanophenyl)sulfonylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[(3-cyanophenyl)sulfonylamino]-5-oxopentanoic acid (CID 28527492) is (2S)-5-amino-2-[(3-cyanophenyl)sulfonylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[(3-cyanophenyl)sulfonylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[(3-cyanophenyl)sulfonylamino]-5-oxopentanoic acid is N#Cc1cccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)O)c1.
What is the InChIKey of (2S)-5-amino-2-[(3-cyanophenyl)sulfonylamino]-5-oxopentanoic acid?
The InChIKey is LWSIKLBBTBAXAJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13N3O5S/c13-7-8-2-1-3-9(6-8)21(19,20)15-10(12(17)18)4-5-11(14)16/h1-3,6,10,15H,4-5H2,(H2,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-5-amino-2-[(3-cyanophenyl)sulfonylamino]-5-oxopentanoic acid?
(2S)-5-amino-2-[(3-cyanophenyl)sulfonylamino]-5-oxopentanoic acid has a molecular weight of 311.32 g/mol, XLogP of -0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[(3-cyanophenyl)sulfonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 28527492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).