3-methoxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid

C9H16N4O3 — CID 103251264

IUPAC3-methoxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid
SMILESCOCC(NCCc1nncn1C)C(=O)O
InChIInChI=1S/C9H16N4O3/c1-13-6-11-12-8(13)3-4-10-7(5-16-2)9(14)15/h6-7,10H,3-5H2,1-2H3,(H,14,15)
InChIKeyVFWOWGUSRJVCPN-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.95
Rot. Bonds7

About 3-methoxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid

3-methoxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid (PubChem CID 103251264) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-methoxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid
PubChem CID103251264
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name3-methoxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid
SMILESCOCC(NCCc1nncn1C)C(=O)O
InChIInChI=1S/C9H16N4O3/c1-13-6-11-12-8(13)3-4-10-7(5-16-2)9(14)15/h6-7,10H,3-5H2,1-2H3,(H,14,15)
InChIKeyVFWOWGUSRJVCPN-UHFFFAOYSA-N
XLogP-0.95
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pentanoic acid
CID 83040599
3-methoxy-2-[2-(1-methylimidazol-2-yl)ethylamino]propanoic acid
CID 103247006
methyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate
CID 63332871
4-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butan-2-amine
CID 63332509
1-methoxy-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
CID 63930079
(2S)-3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 63330039
N-tert-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide
CID 55202094
2-methoxy-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 106110175
2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 107905239
methyl (E)-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoate
CID 103251287
(2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 55202295
2-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide
CID 103251288

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid?
The IUPAC name of 3-methoxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid (CID 103251264) is 3-methoxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid is COCC(NCCc1nncn1C)C(=O)O.
What is the InChIKey of 3-methoxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid?
The InChIKey is VFWOWGUSRJVCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-13-6-11-12-8(13)3-4-10-7(5-16-2)9(14)15/h6-7,10H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3-methoxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid?
3-methoxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid has a molecular weight of 228.25 g/mol, XLogP of -0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid is sourced from PubChem (CID 103251264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).