(2R)-3-[4-(diethoxyphosphorylmethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C29H32NO7P — CID 2756113

About (2R)-3-[4-(diethoxyphosphorylmethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2R)-3-[4-(diethoxyphosphorylmethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 2756113) has the molecular formula C29H32NO7P and a molecular weight of 537.55 g/mol. Its IUPAC name is (2R)-3-[4-(diethoxyphosphorylmethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[4-(diethoxyphosphorylmethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 2756113
• Molecular Formula: C29H32NO7P
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.19
• IUPAC Name: (2R)-3-[4-(diethoxyphosphorylmethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: CCOP(=O)(Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1)OCC
• InChI: InChI=1S/C29H32NO7P/c1-3-36-38(34,37-4-2)19-21-15-13-20(14-16-21)17-27(28(31)32)30-29(33)35-18-26-24-11-7-5-9-22(24)23-10-6-8-12-25(23)26/h5-16,26-27H,3-4,17-19H2,1-2H3,(H,30,33)(H,31,32)/t27-/m1/s1
• InChIKey: CCLWUICKUOJJQS-HHHXNRCGSA-N
• XLogP: 5.99
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-(diethoxyphosphorylmethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of (2R)-3-[4-(diethoxyphosphorylmethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 2756113) is (2R)-3-[4-(diethoxyphosphorylmethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for (2R)-3-[4-(diethoxyphosphorylmethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for (2R)-3-[4-(diethoxyphosphorylmethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CCOP(=O)(Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1)OCC.

What is the InChIKey of (2R)-3-[4-(diethoxyphosphorylmethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is CCLWUICKUOJJQS-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H32NO7P/c1-3-36-38(34,37-4-2)19-21-15-13-20(14-16-21)17-27(28(31)32)30-29(33)35-18-26-24-11-7-5-9-22(24)23-10-6-8-12-25(23)26/h5-16,26-27H,3-4,17-19H2,1-2H3,(H,30,33)(H,31,32)/t27-/m1/s1.

What are the key properties of (2R)-3-[4-(diethoxyphosphorylmethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

(2R)-3-[4-(diethoxyphosphorylmethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 537.55 g/mol, XLogP of 5.99, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[4-(diethoxyphosphorylmethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 2756113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).