2-[[[1-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid

C23H33N4O6P — CID 24776233

About 2-[[[1-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid

2-[[[1-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid (PubChem CID 24776233) has the molecular formula C23H33N4O6P and a molecular weight of 492.51 g/mol. Its IUPAC name is 2-[[[1-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[[1-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
• PubChem CID: 24776233
• Molecular Formula: C23H33N4O6P
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.21
• IUPAC Name: 2-[[[1-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
• SMILES: CC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)P(=O)(O)CC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H33N4O6P/c1-15(2)9-21(27-22(29)20(26-16(3)28)11-19-12-24-14-25-19)34(32,33)13-18(23(30)31)10-17-7-5-4-6-8-17/h4-8,12,14-15,18,20-21H,9-11,13H2,1-3H3,(H,24,25)(H,26,28)(H,27,29)(H,30,31)(H,32,33)
• InChIKey: QLFFWDQEWFNAKS-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 161.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?

The IUPAC name of 2-[[[1-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid (CID 24776233) is 2-[[[1-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[[1-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[[1-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid is CC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)P(=O)(O)CC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[[1-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?

The InChIKey is QLFFWDQEWFNAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N4O6P/c1-15(2)9-21(27-22(29)20(26-16(3)28)11-19-12-24-14-25-19)34(32,33)13-18(23(30)31)10-17-7-5-4-6-8-17/h4-8,12,14-15,18,20-21H,9-11,13H2,1-3H3,(H,24,25)(H,26,28)(H,27,29)(H,30,31)(H,32,33).

What are the key properties of 2-[[[1-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?

2-[[[1-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid has a molecular weight of 492.51 g/mol, XLogP of 2.16, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[1-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid is sourced from PubChem (CID 24776233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).