2-(2-aminopropanoylamino)-3-(1,2,4-triazol-1-yl)propanoic acid

C8H13N5O3 — CID 117063889

IUPAC2-(2-aminopropanoylamino)-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESCC(N)C(=O)NC(Cn1cncn1)C(=O)O
InChIInChI=1S/C8H13N5O3/c1-5(9)7(14)12-6(8(15)16)2-13-4-10-3-11-13/h3-6H,2,9H2,1H3,(H,12,14)(H,15,16)
InChIKeyNHUDLOREYGUKAH-UHFFFAOYSA-N
MW227.22 g/mol
LogP-1.81
Rot. Bonds5

About 2-(2-aminopropanoylamino)-3-(1,2,4-triazol-1-yl)propanoic acid

2-(2-aminopropanoylamino)-3-(1,2,4-triazol-1-yl)propanoic acid (PubChem CID 117063889) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-(2-aminopropanoylamino)-3-(1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(2-aminopropanoylamino)-3-(1,2,4-triazol-1-yl)propanoic acid
PubChem CID117063889
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC Name2-(2-aminopropanoylamino)-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESCC(N)C(=O)NC(Cn1cncn1)C(=O)O
InChIInChI=1S/C8H13N5O3/c1-5(9)7(14)12-6(8(15)16)2-13-4-10-3-11-13/h3-6H,2,9H2,1H3,(H,12,14)(H,15,16)
InChIKeyNHUDLOREYGUKAH-UHFFFAOYSA-N
XLogP-1.81
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropanoylamino)-3-(1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 2-(2-aminopropanoylamino)-3-(1,2,4-triazol-1-yl)propanoic acid (CID 117063889) is 2-(2-aminopropanoylamino)-3-(1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 2-(2-aminopropanoylamino)-3-(1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 2-(2-aminopropanoylamino)-3-(1,2,4-triazol-1-yl)propanoic acid is CC(N)C(=O)NC(Cn1cncn1)C(=O)O.
What is the InChIKey of 2-(2-aminopropanoylamino)-3-(1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is NHUDLOREYGUKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3/c1-5(9)7(14)12-6(8(15)16)2-13-4-10-3-11-13/h3-6H,2,9H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-(2-aminopropanoylamino)-3-(1,2,4-triazol-1-yl)propanoic acid?
2-(2-aminopropanoylamino)-3-(1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 227.22 g/mol, XLogP of -1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropanoylamino)-3-(1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 117063889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).