2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

C21H28N6O6 — CID 18742310

About 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18742310) has the molecular formula C21H28N6O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18742310
• Molecular Formula: C21H28N6O6
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.21
• IUPAC Name: 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C21H28N6O6/c1-12(18(29)27-17(21(32)33)8-14-9-23-11-24-14)25-20(31)16(26-19(30)15(22)10-28)7-13-5-3-2-4-6-13/h2-6,9,11-12,15-17,28H,7-8,10,22H2,1H3,(H,23,24)(H,25,31)(H,26,30)(H,27,29)(H,32,33)
• InChIKey: JDWXJCHDNRSCED-UHFFFAOYSA-N
• XLogP: -1.93
• TPSA: 199.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	-1.93
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-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18742310) is 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is JDWXJCHDNRSCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O6/c1-12(18(29)27-17(21(32)33)8-14-9-23-11-24-14)25-20(31)16(26-19(30)15(22)10-28)7-13-5-3-2-4-6-13/h2-6,9,11-12,15-17,28H,7-8,10,22H2,1H3,(H,23,24)(H,25,31)(H,26,30)(H,27,29)(H,32,33).

What are the key properties of 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 460.49 g/mol, XLogP of -1.93, 12 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-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18742310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).