2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid

C7H10N4O4 — CID 66648617

IUPAC2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid
SMILESCOC(=O)NC(Cc1cn[nH]n1)C(=O)O
InChIInChI=1S/C7H10N4O4/c1-15-7(14)9-5(6(12)13)2-4-3-8-11-10-4/h3,5H,2H2,1H3,(H,9,14)(H,12,13)(H,8,10,11)
InChIKeySHXXEAFPTYEBJH-UHFFFAOYSA-N
MW214.18 g/mol
LogP-0.84
Rot. Bonds4

About 2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid

2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid (PubChem CID 66648617) has the molecular formula C7H10N4O4 and a molecular weight of 214.18 g/mol. Its IUPAC name is 2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid
PubChem CID66648617
Molecular FormulaC7H10N4O4
Molecular Weight214.18 g/mol
Exact Mass214.07
IUPAC Name2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid
SMILESCOC(=O)NC(Cc1cn[nH]n1)C(=O)O
InChIInChI=1S/C7H10N4O4/c1-15-7(14)9-5(6(12)13)2-4-3-8-11-10-4/h3,5H,2H2,1H3,(H,9,14)(H,12,13)(H,8,10,11)
InChIKeySHXXEAFPTYEBJH-UHFFFAOYSA-N
XLogP-0.84
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid?
The IUPAC name of 2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid (CID 66648617) is 2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid.
What is the SMILES notation for 2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid?
The canonical SMILES for 2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid is COC(=O)NC(Cc1cn[nH]n1)C(=O)O.
What is the InChIKey of 2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid?
The InChIKey is SHXXEAFPTYEBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O4/c1-15-7(14)9-5(6(12)13)2-4-3-8-11-10-4/h3,5H,2H2,1H3,(H,9,14)(H,12,13)(H,8,10,11).
What are the key properties of 2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid?
2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid has a molecular weight of 214.18 g/mol, XLogP of -0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid is sourced from PubChem (CID 66648617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).