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

C13H17N2O5S- — CID 2101775

IUPAC(2R)-5-amino-2-[(2,4-dimethylphenyl)sulfonylamino]-5-oxopentanoate
SMILESCc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)[O-])c(C)c1
InChIInChI=1S/C13H18N2O5S/c1-8-3-5-11(9(2)7-8)21(19,20)15-10(13(17)18)4-6-12(14)16/h3,5,7,10,15H,4,6H2,1-2H3,(H2,14,16)(H,17,18)/p-1/t10-/m1/s1
InChIKeyXRCFYLHXXLSTTD-SNVBAGLBSA-M
MW313.36 g/mol
LogP-1.03
Rot. Bonds7

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

(2R)-5-amino-2-[(2,4-dimethylphenyl)sulfonylamino]-5-oxopentanoate (PubChem CID 2101775) has the molecular formula C13H17N2O5S- and a molecular weight of 313.36 g/mol. Its IUPAC name is (2R)-5-amino-2-[(2,4-dimethylphenyl)sulfonylamino]-5-oxopentanoate.

Molecular Properties

Compound Name(2R)-5-amino-2-[(2,4-dimethylphenyl)sulfonylamino]-5-oxopentanoate
PubChem CID2101775
Molecular FormulaC13H17N2O5S-
Molecular Weight313.36 g/mol
Exact Mass313.09
IUPAC Name(2R)-5-amino-2-[(2,4-dimethylphenyl)sulfonylamino]-5-oxopentanoate
SMILESCc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)[O-])c(C)c1
InChIInChI=1S/C13H18N2O5S/c1-8-3-5-11(9(2)7-8)21(19,20)15-10(13(17)18)4-6-12(14)16/h3,5,7,10,15H,4,6H2,1-2H3,(H2,14,16)(H,17,18)/p-1/t10-/m1/s1
InChIKeyXRCFYLHXXLSTTD-SNVBAGLBSA-M
XLogP-1.03
TPSA129.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-2-[(4-chloro-2-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 43172869
(2S)-5-amino-2-[(2-chloro-4-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 61141634
(2R)-5-amino-2-[(2-fluoro-5-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 104935522
(2R)-5-amino-2-[(4-fluorophenyl)sulfonylamino]-5-oxopentanoate
CID 9403798
lithium (2S)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-oxopentanoate
CID 171479381
(2R)-2-[(2,4-dimethylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 28831660
(2R)-2-[(3-methylphenyl)sulfonylamino]pentanedioate
CID 2422442
(2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylpentanoate
CID 6940754
(2S)-5-amino-2-[(4-bromo-3-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 61141460
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]pentanediamide
CID 25197502
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-[(2,4-dimethylphenyl)sulfonylamino]-5-oxopentanoate?
The IUPAC name of (2R)-5-amino-2-[(2,4-dimethylphenyl)sulfonylamino]-5-oxopentanoate (CID 2101775) is (2R)-5-amino-2-[(2,4-dimethylphenyl)sulfonylamino]-5-oxopentanoate.
What is the SMILES notation for (2R)-5-amino-2-[(2,4-dimethylphenyl)sulfonylamino]-5-oxopentanoate?
The canonical SMILES for (2R)-5-amino-2-[(2,4-dimethylphenyl)sulfonylamino]-5-oxopentanoate is Cc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)[O-])c(C)c1.
What is the InChIKey of (2R)-5-amino-2-[(2,4-dimethylphenyl)sulfonylamino]-5-oxopentanoate?
The InChIKey is XRCFYLHXXLSTTD-SNVBAGLBSA-M. The full InChI is InChI=1S/C13H18N2O5S/c1-8-3-5-11(9(2)7-8)21(19,20)15-10(13(17)18)4-6-12(14)16/h3,5,7,10,15H,4,6H2,1-2H3,(H2,14,16)(H,17,18)/p-1/t10-/m1/s1.
What are the key properties of (2R)-5-amino-2-[(2,4-dimethylphenyl)sulfonylamino]-5-oxopentanoate?
(2R)-5-amino-2-[(2,4-dimethylphenyl)sulfonylamino]-5-oxopentanoate has a molecular weight of 313.36 g/mol, XLogP of -1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-2-[(2,4-dimethylphenyl)sulfonylamino]-5-oxopentanoate is sourced from PubChem (CID 2101775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).