2-(2-aminopropanoylamino)-3-(4H-imidazol-4-yl)propanoic acid

C9H14N4O3 — CID 11356564

IUPAC2-(2-aminopropanoylamino)-3-(4H-imidazol-4-yl)propanoic acid
SMILESCC(N)C(=O)NC(CC1C=NC=N1)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6/h3-7H,2,10H2,1H3,(H,13,14)(H,15,16)
InChIKeyNZURBOQQRIRUEO-UHFFFAOYSA-N
MW226.24 g/mol
LogP-1.23
Rot. Bonds5

About 2-(2-aminopropanoylamino)-3-(4H-imidazol-4-yl)propanoic acid

2-(2-aminopropanoylamino)-3-(4H-imidazol-4-yl)propanoic acid (PubChem CID 11356564) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-(2-aminopropanoylamino)-3-(4H-imidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(2-aminopropanoylamino)-3-(4H-imidazol-4-yl)propanoic acid
PubChem CID11356564
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name2-(2-aminopropanoylamino)-3-(4H-imidazol-4-yl)propanoic acid
SMILESCC(N)C(=O)NC(CC1C=NC=N1)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6/h3-7H,2,10H2,1H3,(H,13,14)(H,15,16)
InChIKeyNZURBOQQRIRUEO-UHFFFAOYSA-N
XLogP-1.23
TPSA117.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropanoylamino)-3-(4H-imidazol-4-yl)propanoic acid?
The IUPAC name of 2-(2-aminopropanoylamino)-3-(4H-imidazol-4-yl)propanoic acid (CID 11356564) is 2-(2-aminopropanoylamino)-3-(4H-imidazol-4-yl)propanoic acid.
What is the SMILES notation for 2-(2-aminopropanoylamino)-3-(4H-imidazol-4-yl)propanoic acid?
The canonical SMILES for 2-(2-aminopropanoylamino)-3-(4H-imidazol-4-yl)propanoic acid is CC(N)C(=O)NC(CC1C=NC=N1)C(=O)O.
What is the InChIKey of 2-(2-aminopropanoylamino)-3-(4H-imidazol-4-yl)propanoic acid?
The InChIKey is NZURBOQQRIRUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6/h3-7H,2,10H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(2-aminopropanoylamino)-3-(4H-imidazol-4-yl)propanoic acid?
2-(2-aminopropanoylamino)-3-(4H-imidazol-4-yl)propanoic acid has a molecular weight of 226.24 g/mol, XLogP of -1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropanoylamino)-3-(4H-imidazol-4-yl)propanoic acid is sourced from PubChem (CID 11356564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).