(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-octoxycarbonylimidazol-4-yl)propanoic acid

C30H35N3O6 — CID 155291755

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-octoxycarbonylimidazol-4-yl)propanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-octoxycarbonylimidazol-4-yl)propanoic acid (PubChem CID 155291755) has the molecular formula C30H35N3O6 and a molecular weight of 533.63 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-octoxycarbonylimidazol-4-yl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-octoxycarbonylimidazol-4-yl)propanoic acid
• PubChem CID: 155291755
• Molecular Formula: C30H35N3O6
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.25
• IUPAC Name: (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-octoxycarbonylimidazol-4-yl)propanoic acid
• SMILES: CCCCCCCCOC(=O)n1cnc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1
• InChI: InChI=1S/C30H35N3O6/c1-2-3-4-5-6-11-16-38-30(37)33-18-21(31-20-33)17-27(28(34)35)32-29(36)39-19-26-24-14-9-7-12-22(24)23-13-8-10-15-25(23)26/h7-10,12-15,18,20,26-27H,2-6,11,16-17,19H2,1H3,(H,32,36)(H,34,35)/t27-/m1/s1
• InChIKey: LPHWFRIZIQUZCF-HHHXNRCGSA-N
• XLogP: 5.76
• TPSA: 119.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-octoxycarbonylimidazol-4-yl)propanoic acid?

The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-octoxycarbonylimidazol-4-yl)propanoic acid (CID 155291755) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-octoxycarbonylimidazol-4-yl)propanoic acid.

What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-octoxycarbonylimidazol-4-yl)propanoic acid?

The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-octoxycarbonylimidazol-4-yl)propanoic acid is CCCCCCCCOC(=O)n1cnc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1.

What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-octoxycarbonylimidazol-4-yl)propanoic acid?

The InChIKey is LPHWFRIZIQUZCF-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H35N3O6/c1-2-3-4-5-6-11-16-38-30(37)33-18-21(31-20-33)17-27(28(34)35)32-29(36)39-19-26-24-14-9-7-12-22(24)23-13-8-10-15-25(23)26/h7-10,12-15,18,20,26-27H,2-6,11,16-17,19H2,1H3,(H,32,36)(H,34,35)/t27-/m1/s1.

What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-octoxycarbonylimidazol-4-yl)propanoic acid?

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-octoxycarbonylimidazol-4-yl)propanoic acid has a molecular weight of 533.63 g/mol, XLogP of 5.76, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-octoxycarbonylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 155291755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).