(2R)-2-[(4-methylphenyl)sulfonylamino]butanedioic acid

C11H13NO6S — CID 681906

IUPAC(2R)-2-[(4-methylphenyl)sulfonylamino]butanedioic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C11H13NO6S/c1-7-2-4-8(5-3-7)19(17,18)12-9(11(15)16)6-10(13)14/h2-5,9,12H,6H2,1H3,(H,13,14)(H,15,16)/t9-/m1/s1
InChIKeySVCQSZKHLAERDL-SECBINFHSA-N
MW287.29 g/mol
LogP0.20
Rot. Bonds6

About (2R)-2-[(4-methylphenyl)sulfonylamino]butanedioic acid

(2R)-2-[(4-methylphenyl)sulfonylamino]butanedioic acid (PubChem CID 681906) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is (2R)-2-[(4-methylphenyl)sulfonylamino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(4-methylphenyl)sulfonylamino]butanedioic acid
PubChem CID681906
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name(2R)-2-[(4-methylphenyl)sulfonylamino]butanedioic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C11H13NO6S/c1-7-2-4-8(5-3-7)19(17,18)12-9(11(15)16)6-10(13)14/h2-5,9,12H,6H2,1H3,(H,13,14)(H,15,16)/t9-/m1/s1
InChIKeySVCQSZKHLAERDL-SECBINFHSA-N
XLogP0.20
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methylphenyl)sulfonylamino]butanedioic acid?
The IUPAC name of (2R)-2-[(4-methylphenyl)sulfonylamino]butanedioic acid (CID 681906) is (2R)-2-[(4-methylphenyl)sulfonylamino]butanedioic acid.
What is the SMILES notation for (2R)-2-[(4-methylphenyl)sulfonylamino]butanedioic acid?
The canonical SMILES for (2R)-2-[(4-methylphenyl)sulfonylamino]butanedioic acid is Cc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[(4-methylphenyl)sulfonylamino]butanedioic acid?
The InChIKey is SVCQSZKHLAERDL-SECBINFHSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-7-2-4-8(5-3-7)19(17,18)12-9(11(15)16)6-10(13)14/h2-5,9,12H,6H2,1H3,(H,13,14)(H,15,16)/t9-/m1/s1.
What are the key properties of (2R)-2-[(4-methylphenyl)sulfonylamino]butanedioic acid?
(2R)-2-[(4-methylphenyl)sulfonylamino]butanedioic acid has a molecular weight of 287.29 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methylphenyl)sulfonylamino]butanedioic acid is sourced from PubChem (CID 681906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).