(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid

C14H21NO4S — CID 61173476

IUPAC(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NS(=O)(=O)c1ccc(C)c(C)c1)C(=O)O
InChIInChI=1S/C14H21NO4S/c1-5-9(2)13(14(16)17)15-20(18,19)12-7-6-10(3)11(4)8-12/h6-9,13,15H,5H2,1-4H3,(H,16,17)/t9?,13-/m0/s1
InChIKeyUEOGYNVNQHRNJK-NCWAPJAISA-N
MW299.39 g/mol
LogP2.08
Rot. Bonds6

About (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid

(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid (PubChem CID 61173476) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
PubChem CID61173476
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NS(=O)(=O)c1ccc(C)c(C)c1)C(=O)O
InChIInChI=1S/C14H21NO4S/c1-5-9(2)13(14(16)17)15-20(18,19)12-7-6-10(3)11(4)8-12/h6-9,13,15H,5H2,1-4H3,(H,16,17)/t9?,13-/m0/s1
InChIKeyUEOGYNVNQHRNJK-NCWAPJAISA-N
XLogP2.08
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
2-[(3,5-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 60641481
5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid
CID 5120365
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
(2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173809
2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 43081296
(2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 119126274
2-[(3-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43084241
(2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173826
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 42256056
2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid
CID 154800673

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid (CID 61173476) is (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid is CCC(C)[C@H](NS(=O)(=O)c1ccc(C)c(C)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid?
The InChIKey is UEOGYNVNQHRNJK-NCWAPJAISA-N. The full InChI is InChI=1S/C14H21NO4S/c1-5-9(2)13(14(16)17)15-20(18,19)12-7-6-10(3)11(4)8-12/h6-9,13,15H,5H2,1-4H3,(H,16,17)/t9?,13-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid?
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid is sourced from PubChem (CID 61173476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).