(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid

C12H15NO6S — CID 2422440

IUPAC(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid
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)/t10-/m0/s1
InChIKeyIYXGETLESCCEKU-JTQLQIEISA-N
MW301.32 g/mol
LogP0.59
Rot. Bonds7

About (2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid

(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid (PubChem CID 2422440) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is (2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid
PubChem CID2422440
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid
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)/t10-/m0/s1
InChIKeyIYXGETLESCCEKU-JTQLQIEISA-N
XLogP0.59
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-methylphenyl)sulfonylamino]pentanedioate
CID 2422442
3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid
CID 16777074
2-[(3-chlorophenyl)sulfonylamino]pentanoic acid
CID 43631155
2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid
CID 106605240
(2S)-2-[(3,5-difluorophenyl)sulfonylamino]pentanedioic acid
CID 61144143
(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid
CID 25198912
(2S)-2-[(3-bromophenyl)sulfonylamino]octanedioic acid
CID 90926104
(2R)-2-[(4-acetamidophenyl)sulfonylamino]pentanedioic acid
CID 25138182
(2S)-5-amino-2-[(3-methoxyphenyl)sulfonylamino]-5-oxopentanoic acid
CID 81264713
lithium (2S)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-oxopentanoate
CID 171479381
(2S)-2-(benzenesulfonamido)-5-(methylamino)-5-oxopentanoic acid
CID 131860438
(2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoic acid
CID 104935432

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid (CID 2422440) is (2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid is Cc1cccc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid?
The InChIKey is IYXGETLESCCEKU-JTQLQIEISA-N. 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)/t10-/m0/s1.
What are the key properties of (2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid?
(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid has a molecular weight of 301.32 g/mol, XLogP of 0.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid is sourced from PubChem (CID 2422440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).