(2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid

C12H16FNO4S — CID 79010727

IUPAC(2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCc1ccc(F)cc1S(=O)(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C12H16FNO4S/c1-7(2)11(12(15)16)14-19(17,18)10-6-9(13)5-4-8(10)3/h4-7,11,14H,1-3H3,(H,15,16)/t11-/m1/s1
InChIKeyHJXPPYCDYUAQTN-LLVKDONJSA-N
MW289.33 g/mol
LogP1.52
Rot. Bonds5

About (2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid

(2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 79010727) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is (2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID79010727
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name(2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCc1ccc(F)cc1S(=O)(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C12H16FNO4S/c1-7(2)11(12(15)16)14-19(17,18)10-6-9(13)5-4-8(10)3/h4-7,11,14H,1-3H3,(H,15,16)/t11-/m1/s1
InChIKeyHJXPPYCDYUAQTN-LLVKDONJSA-N
XLogP1.52
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173809
(2R)-2-[[2-(difluoromethoxy)-5-fluorophenyl]sulfonylamino]-3-methylbutanoic acid
CID 122101434
(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 61141616
(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 107326444
2-[(5-fluoro-2-methylphenyl)sulfonylamino]pentanoic acid
CID 43631259
2-cyclopropyl-2-[(5-fluoro-2-methylphenyl)sulfonylamino]acetic acid
CID 62695582
N-(1-bromopropan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 114294312
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
(2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 14100896
2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 114517798
2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid
CID 62480757

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid (CID 79010727) is (2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid is Cc1ccc(F)cc1S(=O)(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is HJXPPYCDYUAQTN-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-7(2)11(12(15)16)14-19(17,18)10-6-9(13)5-4-8(10)3/h4-7,11,14H,1-3H3,(H,15,16)/t11-/m1/s1.
What are the key properties of (2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 79010727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).