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

C15H24N6O6 — CID 18484923

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

2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18484923) has the molecular formula C15H24N6O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18484923
• Molecular Formula: C15H24N6O6
• Molecular Weight: 384.39 g/mol
• Exact Mass: 384.18
• IUPAC Name: 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(NC(=O)CN)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C15H24N6O6/c1-7(19-11(23)4-16)13(24)20-10(3-9-5-17-6-18-9)14(25)21-12(8(2)22)15(26)27/h5-8,10,12,22H,3-4,16H2,1-2H3,(H,17,18)(H,19,23)(H,20,24)(H,21,25)(H,26,27)
• InChIKey: PFTHKHPWUUZRRD-UHFFFAOYSA-N
• XLogP: -3.15
• TPSA: 199.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.39
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid (CID 18484923) is 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid.

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

The canonical SMILES for 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid is CC(NC(=O)CN)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)O)C(C)O.

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

The InChIKey is PFTHKHPWUUZRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O6/c1-7(19-11(23)4-16)13(24)20-10(3-9-5-17-6-18-9)14(25)21-12(8(2)22)15(26)27/h5-8,10,12,22H,3-4,16H2,1-2H3,(H,17,18)(H,19,23)(H,20,24)(H,21,25)(H,26,27).

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

2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 384.39 g/mol, XLogP of -3.15, 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-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18484923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).