(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid

C13H19N3O6S — CID 68864051

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CS(=O)(=O)Cc1cnccn1)C(=O)O
InChIInChI=1S/C13H19N3O6S/c1-13(2,3)22-12(19)16-10(11(17)18)8-23(20,21)7-9-6-14-4-5-15-9/h4-6,10H,7-8H2,1-3H3,(H,16,19)(H,17,18)/t10-/m0/s1
InChIKeyXXHSLXKAUCHILQ-JTQLQIEISA-N
MW345.38 g/mol
LogP0.37
Rot. Bonds6

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid (PubChem CID 68864051) has the molecular formula C13H19N3O6S and a molecular weight of 345.38 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid
PubChem CID68864051
Molecular FormulaC13H19N3O6S
Molecular Weight345.38 g/mol
Exact Mass345.10
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CS(=O)(=O)Cc1cnccn1)C(=O)O
InChIInChI=1S/C13H19N3O6S/c1-13(2,3)22-12(19)16-10(11(17)18)8-23(20,21)7-9-6-14-4-5-15-9/h4-6,10H,7-8H2,1-3H3,(H,16,19)(H,17,18)/t10-/m0/s1
InChIKeyXXHSLXKAUCHILQ-JTQLQIEISA-N
XLogP0.37
TPSA135.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid (CID 68864051) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid is CC(C)(C)OC(=O)N[C@@H](CS(=O)(=O)Cc1cnccn1)C(=O)O.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid?
The InChIKey is XXHSLXKAUCHILQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O6S/c1-13(2,3)22-12(19)16-10(11(17)18)8-23(20,21)7-9-6-14-4-5-15-9/h4-6,10H,7-8H2,1-3H3,(H,16,19)(H,17,18)/t10-/m0/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid has a molecular weight of 345.38 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid is sourced from PubChem (CID 68864051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).