2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid

C14H22N6O6 — CID 18495441

About 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid

2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid (PubChem CID 18495441) has the molecular formula C14H22N6O6 and a molecular weight of 370.37 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid
• PubChem CID: 18495441
• Molecular Formula: C14H22N6O6
• Molecular Weight: 370.37 g/mol
• Exact Mass: 370.16
• IUPAC Name: 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid
• SMILES: CC(NC(=O)CNC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C14H22N6O6/c1-7(12(23)20-10(5-21)14(25)26)19-11(22)4-17-13(24)9(15)2-8-3-16-6-18-8/h3,6-7,9-10,21H,2,4-5,15H2,1H3,(H,16,18)(H,17,24)(H,19,22)(H,20,23)(H,25,26)
• InChIKey: OTLSZWDQABRUCA-UHFFFAOYSA-N
• XLogP: -3.54
• TPSA: 199.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.37
LogP ≤ 5	-3.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid (CID 18495441) is 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid is CC(NC(=O)CNC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid?

The InChIKey is OTLSZWDQABRUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O6/c1-7(12(23)20-10(5-21)14(25)26)19-11(22)4-17-13(24)9(15)2-8-3-16-6-18-8/h3,6-7,9-10,21H,2,4-5,15H2,1H3,(H,16,18)(H,17,24)(H,19,22)(H,20,23)(H,25,26).

What are the key properties of 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid?

2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid has a molecular weight of 370.37 g/mol, XLogP of -3.54, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18495441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).