(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C12H17NO4S — CID 22801291

IUPAC(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)C(=O)O)c(C)c1
InChIInChI=1S/C12H17NO4S/c1-7-5-8(2)11(9(3)6-7)18(16,17)13-10(4)12(14)15/h5-6,10,13H,1-4H3,(H,14,15)/t10-/m0/s1
InChIKeyIGEIFKIBAFHEFY-JTQLQIEISA-N
MW271.34 g/mol
LogP1.36
Rot. Bonds4

About (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 22801291) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID22801291
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)C(=O)O)c(C)c1
InChIInChI=1S/C12H17NO4S/c1-7-5-8(2)11(9(3)6-7)18(16,17)13-10(4)12(14)15/h5-6,10,13H,1-4H3,(H,14,15)/t10-/m0/s1
InChIKeyIGEIFKIBAFHEFY-JTQLQIEISA-N
XLogP1.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 98026813
(2R)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 98026814
2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 43169502
N-(2,4,6-trimethylphenyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 43890284
3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
CID 43468075
N-(2-phenylethyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 43890199
(2R)-2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]propanoic acid
CID 119370391
N-[(2R)-butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 668985
N-[(2S)-butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 668986
N-(3-methoxypropyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 43890192
2,4,6-trimethyl-N-(1-phenylethyl)benzenesulfonamide
CID 3700148
(2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid
CID 78972782

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 22801291) is (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N[C@@H](C)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is IGEIFKIBAFHEFY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO4S/c1-7-5-8(2)11(9(3)6-7)18(16,17)13-10(4)12(14)15/h5-6,10,13H,1-4H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 22801291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).