methyl (2R)-2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate

C9H13N3O4S — CID 68865577

IUPACmethyl (2R)-2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate
SMILESCOC(=O)[C@@H](N)CS(=O)(=O)Cc1cnccn1
InChIInChI=1S/C9H13N3O4S/c1-16-9(13)8(10)6-17(14,15)5-7-4-11-2-3-12-7/h2-4,8H,5-6,10H2,1H3/t8-/m0/s1
InChIKeySSLIIXTXOPCONB-QMMMGPOBSA-N
MW259.29 g/mol
LogP-1.11
Rot. Bonds5

About methyl (2R)-2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate

methyl (2R)-2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate (PubChem CID 68865577) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate
PubChem CID68865577
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Namemethyl (2R)-2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate
SMILESCOC(=O)[C@@H](N)CS(=O)(=O)Cc1cnccn1
InChIInChI=1S/C9H13N3O4S/c1-16-9(13)8(10)6-17(14,15)5-7-4-11-2-3-12-7/h2-4,8H,5-6,10H2,1H3/t8-/m0/s1
InChIKeySSLIIXTXOPCONB-QMMMGPOBSA-N
XLogP-1.11
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate?
The IUPAC name of methyl (2R)-2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate (CID 68865577) is methyl (2R)-2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate?
The canonical SMILES for methyl (2R)-2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate is COC(=O)[C@@H](N)CS(=O)(=O)Cc1cnccn1.
What is the InChIKey of methyl (2R)-2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate?
The InChIKey is SSLIIXTXOPCONB-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-16-9(13)8(10)6-17(14,15)5-7-4-11-2-3-12-7/h2-4,8H,5-6,10H2,1H3/t8-/m0/s1.
What are the key properties of methyl (2R)-2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate?
methyl (2R)-2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate has a molecular weight of 259.29 g/mol, XLogP of -1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate is sourced from PubChem (CID 68865577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).