2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid

C9H14N4O3 — CID 9369

IUPAC2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyCQOVPNPJLQNMDC-UHFFFAOYSA-N
MW226.24 g/mol
LogP-1.13
Rot. Bonds6

About 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid

2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 9369) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID9369
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyCQOVPNPJLQNMDC-UHFFFAOYSA-N
XLogP-1.13
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid (CID 9369) is 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid is NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is CQOVPNPJLQNMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 226.24 g/mol, XLogP of -1.13, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 9369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).