(2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid

C12H17NO4S — CID 67639025

IUPAC(2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCCN([C@@H](C)C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H17NO4S/c1-4-13(10(3)12(14)15)18(16,17)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeyYYBAEXILLYPUQV-JTQLQIEISA-N
MW271.34 g/mol
LogP1.48
Rot. Bonds5

About (2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid

(2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 67639025) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is (2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID67639025
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name(2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCCN([C@@H](C)C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H17NO4S/c1-4-13(10(3)12(14)15)18(16,17)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeyYYBAEXILLYPUQV-JTQLQIEISA-N
XLogP1.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892780
N-ethyl-N-(1-oxo-1-phenylpropan-2-yl)benzenesulfonamide
CID 58597535
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
CID 4740986
2-[[3-(cyanomethyl)phenyl]sulfonyl-ethylamino]propanoic acid
CID 154782487
methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141887
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891983
(2S)-2-[2-(3-methoxyphenyl)ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 70830666
N-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 112517569
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid
CID 82326517
2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid
CID 50895151
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid (CID 67639025) is (2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid is CCN([C@@H](C)C(=O)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is YYBAEXILLYPUQV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO4S/c1-4-13(10(3)12(14)15)18(16,17)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid?
(2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 67639025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).