methyl (2S,3R)-2-amino-3-(triazol-1-yl)butanoate

C7H12N4O2 — CID 99737599

IUPACmethyl (2S,3R)-2-amino-3-(triazol-1-yl)butanoate
SMILESCOC(=O)[C@@H](N)[C@@H](C)n1ccnn1
InChIInChI=1S/C7H12N4O2/c1-5(6(8)7(12)13-2)11-4-3-9-10-11/h3-6H,8H2,1-2H3/t5-,6+/m1/s1
InChIKeyFSTFLMODDIQGTM-RITPCOANSA-N
MW184.20 g/mol
LogP-0.66
Rot. Bonds3

About methyl (2S,3R)-2-amino-3-(triazol-1-yl)butanoate

methyl (2S,3R)-2-amino-3-(triazol-1-yl)butanoate (PubChem CID 99737599) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is methyl (2S,3R)-2-amino-3-(triazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-amino-3-(triazol-1-yl)butanoate
PubChem CID99737599
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Namemethyl (2S,3R)-2-amino-3-(triazol-1-yl)butanoate
SMILESCOC(=O)[C@@H](N)[C@@H](C)n1ccnn1
InChIInChI=1S/C7H12N4O2/c1-5(6(8)7(12)13-2)11-4-3-9-10-11/h3-6H,8H2,1-2H3/t5-,6+/m1/s1
InChIKeyFSTFLMODDIQGTM-RITPCOANSA-N
XLogP-0.66
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3R)-2-amino-3-(triazol-1-yl)butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-amino-3-(triazol-1-yl)butanoate?
The IUPAC name of methyl (2S,3R)-2-amino-3-(triazol-1-yl)butanoate (CID 99737599) is methyl (2S,3R)-2-amino-3-(triazol-1-yl)butanoate.
What is the SMILES notation for methyl (2S,3R)-2-amino-3-(triazol-1-yl)butanoate?
The canonical SMILES for methyl (2S,3R)-2-amino-3-(triazol-1-yl)butanoate is COC(=O)[C@@H](N)[C@@H](C)n1ccnn1.
What is the InChIKey of methyl (2S,3R)-2-amino-3-(triazol-1-yl)butanoate?
The InChIKey is FSTFLMODDIQGTM-RITPCOANSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-5(6(8)7(12)13-2)11-4-3-9-10-11/h3-6H,8H2,1-2H3/t5-,6+/m1/s1.
What are the key properties of methyl (2S,3R)-2-amino-3-(triazol-1-yl)butanoate?
methyl (2S,3R)-2-amino-3-(triazol-1-yl)butanoate has a molecular weight of 184.20 g/mol, XLogP of -0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-amino-3-(triazol-1-yl)butanoate is sourced from PubChem (CID 99737599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).