(2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate

C12H15FNO4S- — CID 6935683

IUPAC(2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)[O-]
InChIInChI=1S/C12H16FNO4S/c1-3-8(2)11(12(15)16)14-19(17,18)10-6-4-9(13)5-7-10/h4-8,11,14H,3H2,1-2H3,(H,15,16)/p-1/t8-,11-/m1/s1
InChIKeyUXOPGXZTLNPMIR-LDYMZIIASA-M
MW288.32 g/mol
LogP0.27
Rot. Bonds6

About (2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate

(2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate (PubChem CID 6935683) has the molecular formula C12H15FNO4S- and a molecular weight of 288.32 g/mol. Its IUPAC name is (2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate.

Molecular Properties

Compound Name(2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate
PubChem CID6935683
Molecular FormulaC12H15FNO4S-
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name(2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)[O-]
InChIInChI=1S/C12H16FNO4S/c1-3-8(2)11(12(15)16)14-19(17,18)10-6-4-9(13)5-7-10/h4-8,11,14H,3H2,1-2H3,(H,15,16)/p-1/t8-,11-/m1/s1
InChIKeyUXOPGXZTLNPMIR-LDYMZIIASA-M
XLogP0.27
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylpentanoate
CID 7448572
4-fluoro-N-(2-hydroxy-2,4-dimethylhexan-3-yl)benzenesulfonamide
CID 21078753
[2-(4-fluorophenyl)-2-oxoethyl] (2R,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 126010766
[2-(4-fluorophenyl)-2-oxoethyl] (2S,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 126010775
(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
CID 2341191
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721
2-[(4-fluorophenyl)sulfonylamino]pentanoate
CID 4282675
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 43081296
(2-amino-2-oxoethyl) (2S,3S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 7563407
(2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173826
2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid
CID 154800673

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate?
The IUPAC name of (2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate (CID 6935683) is (2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate.
What is the SMILES notation for (2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate?
The canonical SMILES for (2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate is CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)[O-].
What is the InChIKey of (2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate?
The InChIKey is UXOPGXZTLNPMIR-LDYMZIIASA-M. The full InChI is InChI=1S/C12H16FNO4S/c1-3-8(2)11(12(15)16)14-19(17,18)10-6-4-9(13)5-7-10/h4-8,11,14H,3H2,1-2H3,(H,15,16)/p-1/t8-,11-/m1/s1.
What are the key properties of (2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate?
(2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate has a molecular weight of 288.32 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate is sourced from PubChem (CID 6935683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).