(2S)-2-[(4-acetamido-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid

C12H16N2O6S — CID 71387146

IUPAC(2S)-2-[(4-acetamido-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](CO)C(=O)O)c(C)c1
InChIInChI=1S/C12H16N2O6S/c1-7-5-9(13-8(2)16)3-4-11(7)21(19,20)14-10(6-15)12(17)18/h3-5,10,14-15H,6H2,1-2H3,(H,13,16)(H,17,18)/t10-/m0/s1
InChIKeyNIHIYAYDUUVTSF-JTQLQIEISA-N
MW316.34 g/mol
LogP-0.32
Rot. Bonds6

About (2S)-2-[(4-acetamido-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid

(2S)-2-[(4-acetamido-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid (PubChem CID 71387146) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is (2S)-2-[(4-acetamido-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-acetamido-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
PubChem CID71387146
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name(2S)-2-[(4-acetamido-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](CO)C(=O)O)c(C)c1
InChIInChI=1S/C12H16N2O6S/c1-7-5-9(13-8(2)16)3-4-11(7)21(19,20)14-10(6-15)12(17)18/h3-5,10,14-15H,6H2,1-2H3,(H,13,16)(H,17,18)/t10-/m0/s1
InChIKeyNIHIYAYDUUVTSF-JTQLQIEISA-N
XLogP-0.32
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2,4-dimethylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 28831660
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 7448579
(2R)-3-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 80750989
2-[(4-acetamido-2-fluorophenyl)sulfonylamino]butanoic acid
CID 43427428
2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 43245212
2-[(4-chloro-2-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244229
2-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43470023
2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 43132336
(2S)-2-[(4-acetamido-2-fluorophenyl)sulfonylamino]-3-cyclopropylpropanoic acid
CID 154742047
(2S)-2-[(4-fluoro-3-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 62813429
N-[3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]phenyl]acetamide
CID 79246647
3-hydroxy-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid
CID 43238329

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-acetamido-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(4-acetamido-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid (CID 71387146) is (2S)-2-[(4-acetamido-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(4-acetamido-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(4-acetamido-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid is CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](CO)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-2-[(4-acetamido-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid?
The InChIKey is NIHIYAYDUUVTSF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-7-5-9(13-8(2)16)3-4-11(7)21(19,20)14-10(6-15)12(17)18/h3-5,10,14-15H,6H2,1-2H3,(H,13,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-acetamido-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid?
(2S)-2-[(4-acetamido-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid has a molecular weight of 316.34 g/mol, XLogP of -0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-acetamido-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 71387146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).