3-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-2-methoxypropanoic acid

C9H15N5O4 — CID 106109016

IUPAC3-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)Cn1cc(CN)nn1)C(=O)O
InChIInChI=1S/C9H15N5O4/c1-18-7(9(16)17)3-11-8(15)5-14-4-6(2-10)12-13-14/h4,7H,2-3,5,10H2,1H3,(H,11,15)(H,16,17)
InChIKeyOQIJRZKPLNJBDO-UHFFFAOYSA-N
MW257.25 g/mol
LogP-2.05
Rot. Bonds7

About 3-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-2-methoxypropanoic acid

3-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-2-methoxypropanoic acid (PubChem CID 106109016) has the molecular formula C9H15N5O4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-2-methoxypropanoic acid
PubChem CID106109016
Molecular FormulaC9H15N5O4
Molecular Weight257.25 g/mol
Exact Mass257.11
IUPAC Name3-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)Cn1cc(CN)nn1)C(=O)O
InChIInChI=1S/C9H15N5O4/c1-18-7(9(16)17)3-11-8(15)5-14-4-6(2-10)12-13-14/h4,7H,2-3,5,10H2,1H3,(H,11,15)(H,16,17)
InChIKeyOQIJRZKPLNJBDO-UHFFFAOYSA-N
XLogP-2.05
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-2.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-2-methoxypropanoic acid with MolForge

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Related Compounds

methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate
CID 115459166
2-[4-(aminomethyl)triazol-1-yl]-N-(3-methylbut-2-enyl)acetamide
CID 106186838
2-methoxy-3-[[2-(triazol-1-yl)acetyl]amino]propanoic acid
CID 106107864
2-methoxy-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoic acid
CID 106107321
2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-dimethylpropyl)acetamide
CID 115459566
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]butanoic acid
CID 113314112
(2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid
CID 155809964
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate
CID 115459149
2-[4-(aminomethyl)triazol-1-yl]-N-[3-(2-methoxyethoxy)propyl]acetamide
CID 115459604
2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735160
2-[4-(aminomethyl)triazol-1-yl]-N-(1-hydroxy-3-methoxypropan-2-yl)acetamide
CID 106188363
2-[4-(aminomethyl)triazol-1-yl]-N-(ethylcarbamoyl)acetamide
CID 62054135

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-2-methoxypropanoic acid (CID 106109016) is 3-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-2-methoxypropanoic acid is COC(CNC(=O)Cn1cc(CN)nn1)C(=O)O.
What is the InChIKey of 3-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-2-methoxypropanoic acid?
The InChIKey is OQIJRZKPLNJBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O4/c1-18-7(9(16)17)3-11-8(15)5-14-4-6(2-10)12-13-14/h4,7H,2-3,5,10H2,1H3,(H,11,15)(H,16,17).
What are the key properties of 3-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-2-methoxypropanoic acid?
3-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-2-methoxypropanoic acid has a molecular weight of 257.25 g/mol, XLogP of -2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-2-methoxypropanoic acid is sourced from PubChem (CID 106109016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).