2-(2-aminopropanoylamino)-3-[1-(3-methoxy-3-oxopropyl)imidazol-4-yl]propanoic acid

C13H20N4O5 — CID 135276959

IUPAC2-(2-aminopropanoylamino)-3-[1-(3-methoxy-3-oxopropyl)imidazol-4-yl]propanoic acid
SMILESCOC(=O)CCn1cnc(CC(NC(=O)C(C)N)C(=O)O)c1
InChIInChI=1S/C13H20N4O5/c1-8(14)12(19)16-10(13(20)21)5-9-6-17(7-15-9)4-3-11(18)22-2/h6-8,10H,3-5,14H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyIPUQMSJVNPYBRK-UHFFFAOYSA-N
MW312.33 g/mol
LogP-1.09
Rot. Bonds8

About 2-(2-aminopropanoylamino)-3-[1-(3-methoxy-3-oxopropyl)imidazol-4-yl]propanoic acid

2-(2-aminopropanoylamino)-3-[1-(3-methoxy-3-oxopropyl)imidazol-4-yl]propanoic acid (PubChem CID 135276959) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-(2-aminopropanoylamino)-3-[1-(3-methoxy-3-oxopropyl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-(2-aminopropanoylamino)-3-[1-(3-methoxy-3-oxopropyl)imidazol-4-yl]propanoic acid
PubChem CID135276959
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name2-(2-aminopropanoylamino)-3-[1-(3-methoxy-3-oxopropyl)imidazol-4-yl]propanoic acid
SMILESCOC(=O)CCn1cnc(CC(NC(=O)C(C)N)C(=O)O)c1
InChIInChI=1S/C13H20N4O5/c1-8(14)12(19)16-10(13(20)21)5-9-6-17(7-15-9)4-3-11(18)22-2/h6-8,10H,3-5,14H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyIPUQMSJVNPYBRK-UHFFFAOYSA-N
XLogP-1.09
TPSA136.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropanoylamino)-3-[1-(3-methoxy-3-oxopropyl)imidazol-4-yl]propanoic acid?
The IUPAC name of 2-(2-aminopropanoylamino)-3-[1-(3-methoxy-3-oxopropyl)imidazol-4-yl]propanoic acid (CID 135276959) is 2-(2-aminopropanoylamino)-3-[1-(3-methoxy-3-oxopropyl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for 2-(2-aminopropanoylamino)-3-[1-(3-methoxy-3-oxopropyl)imidazol-4-yl]propanoic acid?
The canonical SMILES for 2-(2-aminopropanoylamino)-3-[1-(3-methoxy-3-oxopropyl)imidazol-4-yl]propanoic acid is COC(=O)CCn1cnc(CC(NC(=O)C(C)N)C(=O)O)c1.
What is the InChIKey of 2-(2-aminopropanoylamino)-3-[1-(3-methoxy-3-oxopropyl)imidazol-4-yl]propanoic acid?
The InChIKey is IPUQMSJVNPYBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5/c1-8(14)12(19)16-10(13(20)21)5-9-6-17(7-15-9)4-3-11(18)22-2/h6-8,10H,3-5,14H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 2-(2-aminopropanoylamino)-3-[1-(3-methoxy-3-oxopropyl)imidazol-4-yl]propanoic acid?
2-(2-aminopropanoylamino)-3-[1-(3-methoxy-3-oxopropyl)imidazol-4-yl]propanoic acid has a molecular weight of 312.33 g/mol, XLogP of -1.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropanoylamino)-3-[1-(3-methoxy-3-oxopropyl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 135276959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).