methyl 2-amino-2-phenyl-4-pyrazin-2-ylsulfanylbutanoate

C15H17N3O2S — CID 116694735

IUPACmethyl 2-amino-2-phenyl-4-pyrazin-2-ylsulfanylbutanoate
SMILESCOC(=O)C(N)(CCSc1cnccn1)c1ccccc1
InChIInChI=1S/C15H17N3O2S/c1-20-14(19)15(16,12-5-3-2-4-6-12)7-10-21-13-11-17-8-9-18-13/h2-6,8-9,11H,7,10,16H2,1H3
InChIKeyFZVYIYKHRBOVRJ-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.99
Rot. Bonds6

About methyl 2-amino-2-phenyl-4-pyrazin-2-ylsulfanylbutanoate

methyl 2-amino-2-phenyl-4-pyrazin-2-ylsulfanylbutanoate (PubChem CID 116694735) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is methyl 2-amino-2-phenyl-4-pyrazin-2-ylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-phenyl-4-pyrazin-2-ylsulfanylbutanoate
PubChem CID116694735
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Namemethyl 2-amino-2-phenyl-4-pyrazin-2-ylsulfanylbutanoate
SMILESCOC(=O)C(N)(CCSc1cnccn1)c1ccccc1
InChIInChI=1S/C15H17N3O2S/c1-20-14(19)15(16,12-5-3-2-4-6-12)7-10-21-13-11-17-8-9-18-13/h2-6,8-9,11H,7,10,16H2,1H3
InChIKeyFZVYIYKHRBOVRJ-UHFFFAOYSA-N
XLogP1.99
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-amino-2-phenyl-4-(1,3-thiazol-2-ylsulfanyl)butanoate
CID 116694693
methyl 2-amino-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate
CID 116694621
2-(ethylamino)-2-phenyl-4-pyrazin-2-ylsulfanylbutan-1-ol
CID 116695604
methyl 2-phenyl-3-pyrazin-2-ylsulfanylpropanoate
CID 64566022
methyl 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanoate
CID 116694763
methyl 2-amino-4-(2-methylbutylsulfanyl)-2-phenylbutanoate
CID 107755976
2-(ethylamino)-2-phenyl-4-pyrazin-2-ylsulfanylbutanenitrile
CID 116693349
methyl 2-(ethylamino)-2-methyl-6-pyrazin-2-ylsulfanylhexanoate
CID 63381624
methyl 2-amino-4-[ethyl(methyl)amino]-2-phenylbutanoate
CID 116693670
2-amino-4-(4-methylphenyl)sulfanyl-2-phenylbutanamide
CID 116694611
2-amino-4-(1-methylimidazol-2-yl)sulfanyl-2-phenylbutanamide
CID 116694595
methyl (2R)-2-amino-4-methyl-2-phenylpentanoate
CID 142371197

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-phenyl-4-pyrazin-2-ylsulfanylbutanoate?
The IUPAC name of methyl 2-amino-2-phenyl-4-pyrazin-2-ylsulfanylbutanoate (CID 116694735) is methyl 2-amino-2-phenyl-4-pyrazin-2-ylsulfanylbutanoate.
What is the SMILES notation for methyl 2-amino-2-phenyl-4-pyrazin-2-ylsulfanylbutanoate?
The canonical SMILES for methyl 2-amino-2-phenyl-4-pyrazin-2-ylsulfanylbutanoate is COC(=O)C(N)(CCSc1cnccn1)c1ccccc1.
What is the InChIKey of methyl 2-amino-2-phenyl-4-pyrazin-2-ylsulfanylbutanoate?
The InChIKey is FZVYIYKHRBOVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-20-14(19)15(16,12-5-3-2-4-6-12)7-10-21-13-11-17-8-9-18-13/h2-6,8-9,11H,7,10,16H2,1H3.
What are the key properties of methyl 2-amino-2-phenyl-4-pyrazin-2-ylsulfanylbutanoate?
methyl 2-amino-2-phenyl-4-pyrazin-2-ylsulfanylbutanoate has a molecular weight of 303.39 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-phenyl-4-pyrazin-2-ylsulfanylbutanoate is sourced from PubChem (CID 116694735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).