(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid

C13H18FNO4S — CID 107326444

IUPAC(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C13H18FNO4S/c1-7(2)11(13(16)17)15-20(18,19)12-8(3)5-10(14)6-9(12)4/h5-7,11,15H,1-4H3,(H,16,17)/t11-/m1/s1
InChIKeyNXNSCQFDKPJNQS-LLVKDONJSA-N
MW303.36 g/mol
LogP1.83
Rot. Bonds5

About (2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid

(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 107326444) has the molecular formula C13H18FNO4S and a molecular weight of 303.36 g/mol. Its IUPAC name is (2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID107326444
Molecular FormulaC13H18FNO4S
Molecular Weight303.36 g/mol
Exact Mass303.09
IUPAC Name(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C13H18FNO4S/c1-7(2)11(13(16)17)15-20(18,19)12-8(3)5-10(14)6-9(12)4/h5-7,11,15H,1-4H3,(H,16,17)/t11-/m1/s1
InChIKeyNXNSCQFDKPJNQS-LLVKDONJSA-N
XLogP1.83
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 122067838
2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 43237791
(2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate
CID 132776903
(2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010727
(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]butanoic acid
CID 107326445
2-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 122067948
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
(2R)-2-[(5-fluoro-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid
CID 79011040
ethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanoate
CID 107327014
3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid
CID 25036140
(2S,3R)-3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]butanoic acid
CID 104935314
4-fluoro-2,6-dimethyl-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 107326702

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid (CID 107326444) is (2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid is Cc1cc(F)cc(C)c1S(=O)(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is NXNSCQFDKPJNQS-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-7(2)11(13(16)17)15-20(18,19)12-8(3)5-10(14)6-9(12)4/h5-7,11,15H,1-4H3,(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 303.36 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 107326444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).