2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C23H32N6O6 — CID 18488653

About 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18488653) has the molecular formula C23H32N6O6 and a molecular weight of 488.55 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18488653
• Molecular Formula: C23H32N6O6
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.24
• IUPAC Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CCC(C)C(NC(=O)CN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C23H32N6O6/c1-3-13(2)20(29-19(31)10-24)22(33)27-17(8-14-4-6-16(30)7-5-14)21(32)28-18(23(34)35)9-15-11-25-12-26-15/h4-7,11-13,17-18,20,30H,3,8-10,24H2,1-2H3,(H,25,26)(H,27,33)(H,28,32)(H,29,31)(H,34,35)
• InChIKey: RETCNZUKKSJVER-UHFFFAOYSA-N
• XLogP: -0.56
• TPSA: 199.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	-0.56
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]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18488653) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CCC(C)C(NC(=O)CN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is RETCNZUKKSJVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O6/c1-3-13(2)20(29-19(31)10-24)22(33)27-17(8-14-4-6-16(30)7-5-14)21(32)28-18(23(34)35)9-15-11-25-12-26-15/h4-7,11-13,17-18,20,30H,3,8-10,24H2,1-2H3,(H,25,26)(H,27,33)(H,28,32)(H,29,31)(H,34,35).

What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 488.55 g/mol, XLogP of -0.56, 13 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]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18488653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).