methyl (2R)-2-[[3-amino-6-chloro-5-(triazol-2-yl)pyrazine-2-carbonyl]amino]-3-hydroxypropanoate

C11H12ClN7O4 — CID 121351326

IUPACmethyl (2R)-2-[[3-amino-6-chloro-5-(triazol-2-yl)pyrazine-2-carbonyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)NC(=O)c1nc(Cl)c(-n2nccn2)nc1N
InChIInChI=1S/C11H12ClN7O4/c1-23-11(22)5(4-20)16-10(21)6-8(13)18-9(7(12)17-6)19-14-2-3-15-19/h2-3,5,20H,4H2,1H3,(H2,13,18)(H,16,21)/t5-/m1/s1
InChIKeyFHTJZTUPQKUARL-RXMQYKEDSA-N
MW341.72 g/mol
LogP-1.44
Rot. Bonds5

About methyl (2R)-2-[[3-amino-6-chloro-5-(triazol-2-yl)pyrazine-2-carbonyl]amino]-3-hydroxypropanoate

methyl (2R)-2-[[3-amino-6-chloro-5-(triazol-2-yl)pyrazine-2-carbonyl]amino]-3-hydroxypropanoate (PubChem CID 121351326) has the molecular formula C11H12ClN7O4 and a molecular weight of 341.72 g/mol. Its IUPAC name is methyl (2R)-2-[[3-amino-6-chloro-5-(triazol-2-yl)pyrazine-2-carbonyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[3-amino-6-chloro-5-(triazol-2-yl)pyrazine-2-carbonyl]amino]-3-hydroxypropanoate
PubChem CID121351326
Molecular FormulaC11H12ClN7O4
Molecular Weight341.72 g/mol
Exact Mass341.06
IUPAC Namemethyl (2R)-2-[[3-amino-6-chloro-5-(triazol-2-yl)pyrazine-2-carbonyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)NC(=O)c1nc(Cl)c(-n2nccn2)nc1N
InChIInChI=1S/C11H12ClN7O4/c1-23-11(22)5(4-20)16-10(21)6-8(13)18-9(7(12)17-6)19-14-2-3-15-19/h2-3,5,20H,4H2,1H3,(H2,13,18)(H,16,21)/t5-/m1/s1
InChIKeyFHTJZTUPQKUARL-RXMQYKEDSA-N
XLogP-1.44
TPSA158.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.72
LogP ≤ 5-1.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[3-amino-6-chloro-5-(triazol-2-yl)pyrazine-2-carbonyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2R)-2-[[3-amino-6-chloro-5-(triazol-2-yl)pyrazine-2-carbonyl]amino]-3-hydroxypropanoate (CID 121351326) is methyl (2R)-2-[[3-amino-6-chloro-5-(triazol-2-yl)pyrazine-2-carbonyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2R)-2-[[3-amino-6-chloro-5-(triazol-2-yl)pyrazine-2-carbonyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2R)-2-[[3-amino-6-chloro-5-(triazol-2-yl)pyrazine-2-carbonyl]amino]-3-hydroxypropanoate is COC(=O)[C@@H](CO)NC(=O)c1nc(Cl)c(-n2nccn2)nc1N.
What is the InChIKey of methyl (2R)-2-[[3-amino-6-chloro-5-(triazol-2-yl)pyrazine-2-carbonyl]amino]-3-hydroxypropanoate?
The InChIKey is FHTJZTUPQKUARL-RXMQYKEDSA-N. The full InChI is InChI=1S/C11H12ClN7O4/c1-23-11(22)5(4-20)16-10(21)6-8(13)18-9(7(12)17-6)19-14-2-3-15-19/h2-3,5,20H,4H2,1H3,(H2,13,18)(H,16,21)/t5-/m1/s1.
What are the key properties of methyl (2R)-2-[[3-amino-6-chloro-5-(triazol-2-yl)pyrazine-2-carbonyl]amino]-3-hydroxypropanoate?
methyl (2R)-2-[[3-amino-6-chloro-5-(triazol-2-yl)pyrazine-2-carbonyl]amino]-3-hydroxypropanoate has a molecular weight of 341.72 g/mol, XLogP of -1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[3-amino-6-chloro-5-(triazol-2-yl)pyrazine-2-carbonyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 121351326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).