2-[(2-methoxycarbonyl-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid

C12H16N2O6S — CID 122067773

IUPAC2-[(2-methoxycarbonyl-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid
SMILESCOC(=O)c1ncccc1S(=O)(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H16N2O6S/c1-7(2)9(11(15)16)14-21(18,19)8-5-4-6-13-10(8)12(17)20-3/h4-7,9,14H,1-3H3,(H,15,16)
InChIKeyTVLZXXJZVLWKGA-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.26
Rot. Bonds6

About 2-[(2-methoxycarbonyl-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid

2-[(2-methoxycarbonyl-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 122067773) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-[(2-methoxycarbonyl-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-methoxycarbonyl-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID122067773
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name2-[(2-methoxycarbonyl-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid
SMILESCOC(=O)c1ncccc1S(=O)(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H16N2O6S/c1-7(2)9(11(15)16)14-21(18,19)8-5-4-6-13-10(8)12(17)20-3/h4-7,9,14H,1-3H3,(H,15,16)
InChIKeyTVLZXXJZVLWKGA-UHFFFAOYSA-N
XLogP0.26
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxycarbonyl-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-methoxycarbonyl-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid (CID 122067773) is 2-[(2-methoxycarbonyl-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-methoxycarbonyl-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-methoxycarbonyl-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid is COC(=O)c1ncccc1S(=O)(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[(2-methoxycarbonyl-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is TVLZXXJZVLWKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-7(2)9(11(15)16)14-21(18,19)8-5-4-6-13-10(8)12(17)20-3/h4-7,9,14H,1-3H3,(H,15,16).
What are the key properties of 2-[(2-methoxycarbonyl-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid?
2-[(2-methoxycarbonyl-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 316.34 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxycarbonyl-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 122067773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).