(2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid

C12H17NO4S — CID 61142132

IUPAC(2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO4S/c1-12(2,3)10(11(14)15)13-18(16,17)9-7-5-4-6-8-9/h4-8,10,13H,1-3H3,(H,14,15)/t10-/m1/s1
InChIKeyGCUOOKTXVXTNPT-SNVBAGLBSA-N
MW271.34 g/mol
LogP1.46
Rot. Bonds4

About (2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid

(2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid (PubChem CID 61142132) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid
PubChem CID61142132
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name(2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO4S/c1-12(2,3)10(11(14)15)13-18(16,17)9-7-5-4-6-8-9/h4-8,10,13H,1-3H3,(H,14,15)/t10-/m1/s1
InChIKeyGCUOOKTXVXTNPT-SNVBAGLBSA-N
XLogP1.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 43468127
(2S)-3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 61142393
3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 43468059
2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 43468041
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 61141889
(2R)-2-[(2,6-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 103927101
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 106605293
(2R)-2-[(2,4-dibromophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 103927043
(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid
CID 58845847
(2S)-2-[(2-chloro-3-pyridinyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 61142213
2-[(3-chloro-2-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 43468111

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid (CID 61142132) is (2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid?
The InChIKey is GCUOOKTXVXTNPT-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-12(2,3)10(11(14)15)13-18(16,17)9-7-5-4-6-8-9/h4-8,10,13H,1-3H3,(H,14,15)/t10-/m1/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid?
(2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61142132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).