(2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid

C12H16N2O5S — CID 28828841

IUPAC(2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid
SMILESCc1ccc(C)c(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)c1
InChIInChI=1S/C12H16N2O5S/c1-7-3-4-8(2)10(5-7)20(18,19)14-9(12(16)17)6-11(13)15/h3-5,9,14H,6H2,1-2H3,(H2,13,15)(H,16,17)/t9-/m1/s1
InChIKeyYEORGRFWFWTNOC-SECBINFHSA-N
MW300.34 g/mol
LogP-0.09
Rot. Bonds6

About (2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid (PubChem CID 28828841) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is (2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid
PubChem CID28828841
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name(2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid
SMILESCc1ccc(C)c(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)c1
InChIInChI=1S/C12H16N2O5S/c1-7-3-4-8(2)10(5-7)20(18,19)14-9(12(16)17)6-11(13)15/h3-5,9,14H,6H2,1-2H3,(H2,13,15)(H,16,17)/t9-/m1/s1
InChIKeyYEORGRFWFWTNOC-SECBINFHSA-N
XLogP-0.09
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 43084160
(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 61141616
(2S)-4-amino-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 61142085
4-amino-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 43092547
(2R)-2-[(2,4-dimethylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 28831660
(2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 104935145
(2R)-5-amino-2-[(2-fluoro-5-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 104935522
(2R)-4-amino-2-[[3-(dimethylamino)-4-methylphenyl]sulfonylamino]-4-oxobutanoic acid
CID 167896354
2-[(2,5-dimethylphenyl)sulfonylamino]acetamide
CID 9189431
(2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 14100896
(2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-2-phenylacetamide
CID 41332371
(2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylpentanoate
CID 6940754

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid (CID 28828841) is (2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid is Cc1ccc(C)c(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)c1.
What is the InChIKey of (2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid?
The InChIKey is YEORGRFWFWTNOC-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-7-3-4-8(2)10(5-7)20(18,19)14-9(12(16)17)6-11(13)15/h3-5,9,14H,6H2,1-2H3,(H2,13,15)(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid has a molecular weight of 300.34 g/mol, XLogP of -0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 28828841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).