(2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid

C14H18N2O4S — CID 103862630

IUPAC(2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCc1cc(C#N)ccc1S(=O)(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-9(2)6-12(14(17)18)16-21(19,20)13-5-4-11(8-15)7-10(13)3/h4-5,7,9,12,16H,6H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyDALUAUGUDAUMSE-LBPRGKRZSA-N
MW310.38 g/mol
LogP1.64
Rot. Bonds6

About (2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid

(2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 103862630) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is (2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID103862630
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name(2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCc1cc(C#N)ccc1S(=O)(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-9(2)6-12(14(17)18)16-21(19,20)13-5-4-11(8-15)7-10(13)3/h4-5,7,9,12,16H,6H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyDALUAUGUDAUMSE-LBPRGKRZSA-N
XLogP1.64
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 103862730
(2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 104935145
N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide
CID 97238595
3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 104936327
methyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate
CID 103916486
(2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid
CID 104935465
2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid
CID 24761708
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 42256056
(2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 120606461
(2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 61156389
(2R)-2-[(4-bromo-2-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828960
(2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 61154149

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid (CID 103862630) is (2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid is Cc1cc(C#N)ccc1S(=O)(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is DALUAUGUDAUMSE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-9(2)6-12(14(17)18)16-21(19,20)13-5-4-11(8-15)7-10(13)3/h4-5,7,9,12,16H,6H2,1-3H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
(2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 103862630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).