(2R)-2-[(3-methylphenyl)sulfonylamino]pentanedioate

C12H13NO6S-2 — CID 2422442

IUPAC(2R)-2-[(3-methylphenyl)sulfonylamino]pentanedioate
SMILESCc1cccc(S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c1
InChIInChI=1S/C12H15NO6S/c1-8-3-2-4-9(7-8)20(18,19)13-10(12(16)17)5-6-11(14)15/h2-4,7,10,13H,5-6H2,1H3,(H,14,15)(H,16,17)/p-2/t10-/m1/s1
InChIKeyIYXGETLESCCEKU-SNVBAGLBSA-L
MW299.30 g/mol
LogP-2.08
Rot. Bonds7

About (2R)-2-[(3-methylphenyl)sulfonylamino]pentanedioate

(2R)-2-[(3-methylphenyl)sulfonylamino]pentanedioate (PubChem CID 2422442) has the molecular formula C12H13NO6S-2 and a molecular weight of 299.30 g/mol. Its IUPAC name is (2R)-2-[(3-methylphenyl)sulfonylamino]pentanedioate.

Molecular Properties

Compound Name(2R)-2-[(3-methylphenyl)sulfonylamino]pentanedioate
PubChem CID2422442
Molecular FormulaC12H13NO6S-2
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Name(2R)-2-[(3-methylphenyl)sulfonylamino]pentanedioate
SMILESCc1cccc(S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c1
InChIInChI=1S/C12H15NO6S/c1-8-3-2-4-9(7-8)20(18,19)13-10(12(16)17)5-6-11(14)15/h2-4,7,10,13H,5-6H2,1H3,(H,14,15)(H,16,17)/p-2/t10-/m1/s1
InChIKeyIYXGETLESCCEKU-SNVBAGLBSA-L
XLogP-2.08
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 5-2.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(3-chlorophenyl)sulfonylamino]pentanedioate
CID 2476101
(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid
CID 2422440
lithium (2S)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-oxopentanoate
CID 171479381
(2S)-3-methyl-2-[(3-methylphenyl)sulfonylamino]butanoate
CID 2241578
(2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate
CID 2564289
(2R)-5-amino-2-[(2,4-dimethylphenyl)sulfonylamino]-5-oxopentanoate
CID 2101775
propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3668792
3-cyclopropyl-N-hydroxy-2-[(3-methylphenyl)sulfonylamino]propanamide
CID 10086045
2-[(4-methylphenyl)sulfonylamino]butanoate
CID 4987554
(2S)-2-(benzenesulfonamido)butanoate
CID 6944962
2-[(4-fluorophenyl)sulfonylamino]pentanoate
CID 4282675
3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid
CID 16777074

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methylphenyl)sulfonylamino]pentanedioate?
The IUPAC name of (2R)-2-[(3-methylphenyl)sulfonylamino]pentanedioate (CID 2422442) is (2R)-2-[(3-methylphenyl)sulfonylamino]pentanedioate.
What is the SMILES notation for (2R)-2-[(3-methylphenyl)sulfonylamino]pentanedioate?
The canonical SMILES for (2R)-2-[(3-methylphenyl)sulfonylamino]pentanedioate is Cc1cccc(S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c1.
What is the InChIKey of (2R)-2-[(3-methylphenyl)sulfonylamino]pentanedioate?
The InChIKey is IYXGETLESCCEKU-SNVBAGLBSA-L. The full InChI is InChI=1S/C12H15NO6S/c1-8-3-2-4-9(7-8)20(18,19)13-10(12(16)17)5-6-11(14)15/h2-4,7,10,13H,5-6H2,1H3,(H,14,15)(H,16,17)/p-2/t10-/m1/s1.
What are the key properties of (2R)-2-[(3-methylphenyl)sulfonylamino]pentanedioate?
(2R)-2-[(3-methylphenyl)sulfonylamino]pentanedioate has a molecular weight of 299.30 g/mol, XLogP of -2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methylphenyl)sulfonylamino]pentanedioate is sourced from PubChem (CID 2422442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).