(3S)-3-(cyclopropylsulfonylamino)-3-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propanoic acid

C12H13N5O5S — CID 134354817

IUPAC(3S)-3-(cyclopropylsulfonylamino)-3-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propanoic acid
SMILESO=C(O)C[C@H](NS(=O)(=O)C1CC1)c1nc(-c2cnccn2)no1
InChIInChI=1S/C12H13N5O5S/c18-10(19)5-8(17-23(20,21)7-1-2-7)12-15-11(16-22-12)9-6-13-3-4-14-9/h3-4,6-8,17H,1-2,5H2,(H,18,19)/t8-/m0/s1
InChIKeyHSOXWFWZSNAQJY-QMMMGPOBSA-N
MW339.33 g/mol
LogP0.12
Rot. Bonds7

About (3S)-3-(cyclopropylsulfonylamino)-3-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propanoic acid

(3S)-3-(cyclopropylsulfonylamino)-3-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propanoic acid (PubChem CID 134354817) has the molecular formula C12H13N5O5S and a molecular weight of 339.33 g/mol. Its IUPAC name is (3S)-3-(cyclopropylsulfonylamino)-3-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(cyclopropylsulfonylamino)-3-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propanoic acid
PubChem CID134354817
Molecular FormulaC12H13N5O5S
Molecular Weight339.33 g/mol
Exact Mass339.06
IUPAC Name(3S)-3-(cyclopropylsulfonylamino)-3-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propanoic acid
SMILESO=C(O)C[C@H](NS(=O)(=O)C1CC1)c1nc(-c2cnccn2)no1
InChIInChI=1S/C12H13N5O5S/c18-10(19)5-8(17-23(20,21)7-1-2-7)12-15-11(16-22-12)9-6-13-3-4-14-9/h3-4,6-8,17H,1-2,5H2,(H,18,19)/t8-/m0/s1
InChIKeyHSOXWFWZSNAQJY-QMMMGPOBSA-N
XLogP0.12
TPSA148.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(cyclopropylsulfonylamino)-3-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propanoic acid?
The IUPAC name of (3S)-3-(cyclopropylsulfonylamino)-3-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propanoic acid (CID 134354817) is (3S)-3-(cyclopropylsulfonylamino)-3-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propanoic acid.
What is the SMILES notation for (3S)-3-(cyclopropylsulfonylamino)-3-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propanoic acid?
The canonical SMILES for (3S)-3-(cyclopropylsulfonylamino)-3-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propanoic acid is O=C(O)C[C@H](NS(=O)(=O)C1CC1)c1nc(-c2cnccn2)no1.
What is the InChIKey of (3S)-3-(cyclopropylsulfonylamino)-3-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propanoic acid?
The InChIKey is HSOXWFWZSNAQJY-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13N5O5S/c18-10(19)5-8(17-23(20,21)7-1-2-7)12-15-11(16-22-12)9-6-13-3-4-14-9/h3-4,6-8,17H,1-2,5H2,(H,18,19)/t8-/m0/s1.
What are the key properties of (3S)-3-(cyclopropylsulfonylamino)-3-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propanoic acid?
(3S)-3-(cyclopropylsulfonylamino)-3-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propanoic acid has a molecular weight of 339.33 g/mol, XLogP of 0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(cyclopropylsulfonylamino)-3-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propanoic acid is sourced from PubChem (CID 134354817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).