2-(2-methylpropoxycarbonylamino)-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid

C13H19N3O6S — CID 142775293

IUPAC2-(2-methylpropoxycarbonylamino)-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid
SMILESCC(C)COC(=O)NC(CS(=O)(=O)Cc1cnccn1)C(=O)O
InChIInChI=1S/C13H19N3O6S/c1-9(2)6-22-13(19)16-11(12(17)18)8-23(20,21)7-10-5-14-3-4-15-10/h3-5,9,11H,6-8H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyDKEMZTUSYAYMNH-UHFFFAOYSA-N
MW345.38 g/mol
LogP0.23
Rot. Bonds8

About 2-(2-methylpropoxycarbonylamino)-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid

2-(2-methylpropoxycarbonylamino)-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid (PubChem CID 142775293) has the molecular formula C13H19N3O6S and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-(2-methylpropoxycarbonylamino)-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-(2-methylpropoxycarbonylamino)-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid
PubChem CID142775293
Molecular FormulaC13H19N3O6S
Molecular Weight345.38 g/mol
Exact Mass345.10
IUPAC Name2-(2-methylpropoxycarbonylamino)-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid
SMILESCC(C)COC(=O)NC(CS(=O)(=O)Cc1cnccn1)C(=O)O
InChIInChI=1S/C13H19N3O6S/c1-9(2)6-22-13(19)16-11(12(17)18)8-23(20,21)7-10-5-14-3-4-15-10/h3-5,9,11H,6-8H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyDKEMZTUSYAYMNH-UHFFFAOYSA-N
XLogP0.23
TPSA135.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxycarbonylamino)-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid?
The IUPAC name of 2-(2-methylpropoxycarbonylamino)-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid (CID 142775293) is 2-(2-methylpropoxycarbonylamino)-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid.
What is the SMILES notation for 2-(2-methylpropoxycarbonylamino)-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid?
The canonical SMILES for 2-(2-methylpropoxycarbonylamino)-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid is CC(C)COC(=O)NC(CS(=O)(=O)Cc1cnccn1)C(=O)O.
What is the InChIKey of 2-(2-methylpropoxycarbonylamino)-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid?
The InChIKey is DKEMZTUSYAYMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6S/c1-9(2)6-22-13(19)16-11(12(17)18)8-23(20,21)7-10-5-14-3-4-15-10/h3-5,9,11H,6-8H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 2-(2-methylpropoxycarbonylamino)-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid?
2-(2-methylpropoxycarbonylamino)-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid has a molecular weight of 345.38 g/mol, XLogP of 0.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxycarbonylamino)-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid is sourced from PubChem (CID 142775293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).