(2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid

C13H19NO4S — CID 14236032

IUPAC(2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N(C)[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C13H19NO4S/c1-9(2)12(13(15)16)14(4)19(17,18)11-7-5-10(3)6-8-11/h5-9,12H,1-4H3,(H,15,16)/t12-/m0/s1
InChIKeyMJIPUFJDBFFOIL-LBPRGKRZSA-N
MW285.37 g/mol
LogP1.72
Rot. Bonds5

About (2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid

(2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid (PubChem CID 14236032) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is (2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid
PubChem CID14236032
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name(2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N(C)[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C13H19NO4S/c1-9(2)12(13(15)16)14(4)19(17,18)11-7-5-10(3)6-8-11/h5-9,12H,1-4H3,(H,15,16)/t12-/m0/s1
InChIKeyMJIPUFJDBFFOIL-LBPRGKRZSA-N
XLogP1.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide
CID 11391555
2-[methyl-(4-methylphenyl)sulfonylamino]-4-sulfanylbutanoic acid
CID 22216999
(2S)-2-(N,4-dimethylanilino)-3-methylbutanoic acid
CID 70572600
3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241584
2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid
CID 62626412
N-methyl-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 135006273
(2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 67639025
(2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butanoic acid
CID 45482676
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891983
1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea
CID 91209973
methyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate
CID 67588444
2-(4-methylphenyl)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]acetamide
CID 9224098

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid (CID 14236032) is (2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid is Cc1ccc(S(=O)(=O)N(C)[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid?
The InChIKey is MJIPUFJDBFFOIL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9(2)12(13(15)16)14(4)19(17,18)11-7-5-10(3)6-8-11/h5-9,12H,1-4H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 14236032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).