3-[3-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C29H39FN2O6 — CID 59211879

About 3-[3-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[3-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 59211879) has the molecular formula C29H39FN2O6 and a molecular weight of 530.64 g/mol. Its IUPAC name is 3-[3-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 59211879
• Molecular Formula: C29H39FN2O6
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.28
• IUPAC Name: 3-[3-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NC(CCc1cc(F)cc(CC(C)(NC(=O)OC(C)(C)C)C(=O)O)c1)c1ccccc1
• InChI: InChI=1S/C29H39FN2O6/c1-27(2,3)37-25(35)31-23(21-11-9-8-10-12-21)14-13-19-15-20(17-22(30)16-19)18-29(7,24(33)34)32-26(36)38-28(4,5)6/h8-12,15-17,23H,13-14,18H2,1-7H3,(H,31,35)(H,32,36)(H,33,34)
• InChIKey: WOFFODURSVRJBD-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[3-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 59211879) is 3-[3-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[3-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[3-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(CCc1cc(F)cc(CC(C)(NC(=O)OC(C)(C)C)C(=O)O)c1)c1ccccc1.

What is the InChIKey of 3-[3-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is WOFFODURSVRJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN2O6/c1-27(2,3)37-25(35)31-23(21-11-9-8-10-12-21)14-13-19-15-20(17-22(30)16-19)18-29(7,24(33)34)32-26(36)38-28(4,5)6/h8-12,15-17,23H,13-14,18H2,1-7H3,(H,31,35)(H,32,36)(H,33,34).

What are the key properties of 3-[3-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[3-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 530.64 g/mol, XLogP of 5.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 59211879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).