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

C9H13N3O4S — CID 68865576

IUPACmethyl 2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate
SMILESCOC(=O)C(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
InChIKeySSLIIXTXOPCONB-UHFFFAOYSA-N
MW259.29 g/mol
LogP-1.11
Rot. Bonds5

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

methyl 2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate (PubChem CID 68865576) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is methyl 2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate
PubChem CID68865576
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Namemethyl 2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate
SMILESCOC(=O)C(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
InChIKeySSLIIXTXOPCONB-UHFFFAOYSA-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

Analyze methyl 2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoate
CID 68863164
methyl 2(R)-tert-butoxycarbonylamino-3-(pyrazin-2-ylmethanesulfonyl)propionate
CID 68863165
(R)-tert-Butoxycarbonylamino-3-(pyrazin-2-ylmethanesulfonyl)propionic acid
CID 68864051
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid
CID 68864055
methyl 2(R)-amino-3-(pyrazin-2-ylmethanesulfonyl)propionate
CID 68865577
Methyl 2-(pyrazin-2-ylmethylsulfonyl)propanoate
CID 141103764
2-(2-Methylpropoxycarbonylamino)-3-(pyrazin-2-ylmethylsulfonyl)propanoic acid
CID 142775293
2-(Pyrazin-2-ylmethylsulfonyl)propanoic acid
CID 154318581
Methyl 2-amino-4-(2-pyrazin-2-ylethylsulfanyl)butanoate
CID 170770040
methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonimidoyl)butanoate
CID 170770675
methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonylimino)butanoate
CID 176903887
2-Amino-3-(pyrazin-2-ylmethylsulfanyl)propanoic acid
CID 43440643

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate?
The IUPAC name of methyl 2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate (CID 68865576) is methyl 2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate?
The canonical SMILES for methyl 2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate is COC(=O)C(N)CS(=O)(=O)Cc1cnccn1.
What is the InChIKey of methyl 2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate?
The InChIKey is SSLIIXTXOPCONB-UHFFFAOYSA-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.
What are the key properties of methyl 2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate?
methyl 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 2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate is sourced from PubChem (CID 68865576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).