(3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(4-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid

C34H47F2N2O8P — CID 130229276

About (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(4-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid

(3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(4-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (PubChem CID 130229276) has the molecular formula C34H47F2N2O8P and a molecular weight of 680.73 g/mol. Its IUPAC name is (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(4-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(4-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
• PubChem CID: 130229276
• Molecular Formula: C34H47F2N2O8P
• Molecular Weight: 680.73 g/mol
• Exact Mass: 680.30
• IUPAC Name: (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(4-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
• SMILES: CCOP1(=O)CCN(Cc2ccc(F)cc2-c2ccc(F)cc2)C[C@@]1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C34H47F2N2O8P/c1-8-44-47(43)20-19-37(22-25-13-16-27(36)21-28(25)24-11-14-26(35)15-12-24)23-34(47,29(39)40)17-9-10-18-38(30(41)45-32(2,3)4)31(42)46-33(5,6)7/h11-16,21H,8-10,17-20,22-23H2,1-7H3,(H,39,40)/t34-,47?/m0/s1
• InChIKey: NVPXSQSGRTYFSU-NCYMHMCXSA-N
• XLogP: 7.93
• TPSA: 122.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.73
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(4-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?

The IUPAC name of (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(4-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (CID 130229276) is (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(4-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid.

What is the SMILES notation for (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(4-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?

The canonical SMILES for (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(4-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is CCOP1(=O)CCN(Cc2ccc(F)cc2-c2ccc(F)cc2)C[C@@]1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(4-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?

The InChIKey is NVPXSQSGRTYFSU-NCYMHMCXSA-N. The full InChI is InChI=1S/C34H47F2N2O8P/c1-8-44-47(43)20-19-37(22-25-13-16-27(36)21-28(25)24-11-14-26(35)15-12-24)23-34(47,29(39)40)17-9-10-18-38(30(41)45-32(2,3)4)31(42)46-33(5,6)7/h11-16,21H,8-10,17-20,22-23H2,1-7H3,(H,39,40)/t34-,47?/m0/s1.

What are the key properties of (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(4-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?

(3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(4-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid has a molecular weight of 680.73 g/mol, XLogP of 7.93, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(4-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is sourced from PubChem (CID 130229276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).