3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid

C8H13N3O5S — CID 66167715

IUPAC3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid
SMILESCc1nc(S(=O)(=O)NCC(O)C(=O)O)cn1C
InChIInChI=1S/C8H13N3O5S/c1-5-10-7(4-11(5)2)17(15,16)9-3-6(12)8(13)14/h4,6,9,12H,3H2,1-2H3,(H,13,14)
InChIKeyDINNWYZRNKSVLQ-UHFFFAOYSA-N
MW263.27 g/mol
LogP-1.55
Rot. Bonds5

About 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid

3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid (PubChem CID 66167715) has the molecular formula C8H13N3O5S and a molecular weight of 263.27 g/mol. Its IUPAC name is 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid
PubChem CID66167715
Molecular FormulaC8H13N3O5S
Molecular Weight263.27 g/mol
Exact Mass263.06
IUPAC Name3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid
SMILESCc1nc(S(=O)(=O)NCC(O)C(=O)O)cn1C
InChIInChI=1S/C8H13N3O5S/c1-5-10-7(4-11(5)2)17(15,16)9-3-6(12)8(13)14/h4,6,9,12H,3H2,1-2H3,(H,13,14)
InChIKeyDINNWYZRNKSVLQ-UHFFFAOYSA-N
XLogP-1.55
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid (CID 66167715) is 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid is Cc1nc(S(=O)(=O)NCC(O)C(=O)O)cn1C.
What is the InChIKey of 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid?
The InChIKey is DINNWYZRNKSVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O5S/c1-5-10-7(4-11(5)2)17(15,16)9-3-6(12)8(13)14/h4,6,9,12H,3H2,1-2H3,(H,13,14).
What are the key properties of 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid?
3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid has a molecular weight of 263.27 g/mol, XLogP of -1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 66167715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).