methyl (2R,3S)-2-amino-3-[4-(hydroxymethyl)triazol-1-yl]butanoate

C8H14N4O3 — CID 99737592

IUPACmethyl (2R,3S)-2-amino-3-[4-(hydroxymethyl)triazol-1-yl]butanoate
SMILESCOC(=O)[C@H](N)[C@H](C)n1cc(CO)nn1
InChIInChI=1S/C8H14N4O3/c1-5(7(9)8(14)15-2)12-3-6(4-13)10-11-12/h3,5,7,13H,4,9H2,1-2H3/t5-,7+/m0/s1
InChIKeyRZIWUUAJWWXEQE-CAHLUQPWSA-N
MW214.22 g/mol
LogP-1.17
Rot. Bonds4

About methyl (2R,3S)-2-amino-3-[4-(hydroxymethyl)triazol-1-yl]butanoate

methyl (2R,3S)-2-amino-3-[4-(hydroxymethyl)triazol-1-yl]butanoate (PubChem CID 99737592) has the molecular formula C8H14N4O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl (2R,3S)-2-amino-3-[4-(hydroxymethyl)triazol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-amino-3-[4-(hydroxymethyl)triazol-1-yl]butanoate
PubChem CID99737592
Molecular FormulaC8H14N4O3
Molecular Weight214.22 g/mol
Exact Mass214.11
IUPAC Namemethyl (2R,3S)-2-amino-3-[4-(hydroxymethyl)triazol-1-yl]butanoate
SMILESCOC(=O)[C@H](N)[C@H](C)n1cc(CO)nn1
InChIInChI=1S/C8H14N4O3/c1-5(7(9)8(14)15-2)12-3-6(4-13)10-11-12/h3,5,7,13H,4,9H2,1-2H3/t5-,7+/m0/s1
InChIKeyRZIWUUAJWWXEQE-CAHLUQPWSA-N
XLogP-1.17
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-amino-3-[4-(hydroxymethyl)triazol-1-yl]butanoate?
The IUPAC name of methyl (2R,3S)-2-amino-3-[4-(hydroxymethyl)triazol-1-yl]butanoate (CID 99737592) is methyl (2R,3S)-2-amino-3-[4-(hydroxymethyl)triazol-1-yl]butanoate.
What is the SMILES notation for methyl (2R,3S)-2-amino-3-[4-(hydroxymethyl)triazol-1-yl]butanoate?
The canonical SMILES for methyl (2R,3S)-2-amino-3-[4-(hydroxymethyl)triazol-1-yl]butanoate is COC(=O)[C@H](N)[C@H](C)n1cc(CO)nn1.
What is the InChIKey of methyl (2R,3S)-2-amino-3-[4-(hydroxymethyl)triazol-1-yl]butanoate?
The InChIKey is RZIWUUAJWWXEQE-CAHLUQPWSA-N. The full InChI is InChI=1S/C8H14N4O3/c1-5(7(9)8(14)15-2)12-3-6(4-13)10-11-12/h3,5,7,13H,4,9H2,1-2H3/t5-,7+/m0/s1.
What are the key properties of methyl (2R,3S)-2-amino-3-[4-(hydroxymethyl)triazol-1-yl]butanoate?
methyl (2R,3S)-2-amino-3-[4-(hydroxymethyl)triazol-1-yl]butanoate has a molecular weight of 214.22 g/mol, XLogP of -1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-amino-3-[4-(hydroxymethyl)triazol-1-yl]butanoate is sourced from PubChem (CID 99737592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).