(2S)-4-amino-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-4-oxobutanoic acid

C12H16N2O6S — CID 61142085

IUPAC(2S)-4-amino-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-4-oxobutanoic acid
SMILESCOc1ccc(C)cc1S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H16N2O6S/c1-7-3-4-9(20-2)10(5-7)21(18,19)14-8(12(16)17)6-11(13)15/h3-5,8,14H,6H2,1-2H3,(H2,13,15)(H,16,17)/t8-/m0/s1
InChIKeyLEYHNCATMVXLGN-QMMMGPOBSA-N
MW316.34 g/mol
LogP-0.39
Rot. Bonds7

About (2S)-4-amino-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-4-oxobutanoic acid (PubChem CID 61142085) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is (2S)-4-amino-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-4-oxobutanoic acid
PubChem CID61142085
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name(2S)-4-amino-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-4-oxobutanoic acid
SMILESCOc1ccc(C)cc1S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H16N2O6S/c1-7-3-4-9(20-2)10(5-7)21(18,19)14-8(12(16)17)6-11(13)15/h3-5,8,14H,6H2,1-2H3,(H2,13,15)(H,16,17)/t8-/m0/s1
InChIKeyLEYHNCATMVXLGN-QMMMGPOBSA-N
XLogP-0.39
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 43092547
(2R)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)sulfonylamino]propanoic acid
CID 80751486
(2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 28828841
4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 43084160
(2S)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]propanamide
CID 7393332
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid
CID 78907344
(2S)-5-amino-2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-oxopentanoic acid
CID 9403870
(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 61141616
2-methoxy-5-methyl-N-pentan-3-ylbenzenesulfonamide
CID 8777904
(2R)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenyl-N-propylpropanamide
CID 28539637
(2S)-N,N-dibenzyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 30143310
2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244972

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-4-oxobutanoic acid (CID 61142085) is (2S)-4-amino-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-4-oxobutanoic acid is COc1ccc(C)cc1S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-4-oxobutanoic acid?
The InChIKey is LEYHNCATMVXLGN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-7-3-4-9(20-2)10(5-7)21(18,19)14-8(12(16)17)6-11(13)15/h3-5,8,14H,6H2,1-2H3,(H2,13,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-4-oxobutanoic acid has a molecular weight of 316.34 g/mol, XLogP of -0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 61142085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).