(2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanedioic acid

C9H13N3O6S — CID 61144274

IUPAC(2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanedioic acid
SMILESCn1cc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O)cn1
InChIInChI=1S/C9H13N3O6S/c1-12-5-6(4-10-12)19(17,18)11-7(9(15)16)2-3-8(13)14/h4-5,7,11H,2-3H2,1H3,(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyWXVSYHVUWCEBAB-ZETCQYMHSA-N
MW291.29 g/mol
LogP-0.98
Rot. Bonds7

About (2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanedioic acid

(2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanedioic acid (PubChem CID 61144274) has the molecular formula C9H13N3O6S and a molecular weight of 291.29 g/mol. Its IUPAC name is (2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanedioic acid
PubChem CID61144274
Molecular FormulaC9H13N3O6S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name(2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanedioic acid
SMILESCn1cc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O)cn1
InChIInChI=1S/C9H13N3O6S/c1-12-5-6(4-10-12)19(17,18)11-7(9(15)16)2-3-8(13)14/h4-5,7,11H,2-3H2,1H3,(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyWXVSYHVUWCEBAB-ZETCQYMHSA-N
XLogP-0.98
TPSA138.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanedioic acid (CID 61144274) is (2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanedioic acid is Cn1cc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O)cn1.
What is the InChIKey of (2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanedioic acid?
The InChIKey is WXVSYHVUWCEBAB-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13N3O6S/c1-12-5-6(4-10-12)19(17,18)11-7(9(15)16)2-3-8(13)14/h4-5,7,11H,2-3H2,1H3,(H,13,14)(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanedioic acid?
(2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanedioic acid has a molecular weight of 291.29 g/mol, XLogP of -0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanedioic acid is sourced from PubChem (CID 61144274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).