2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

C31H39F3N2O8 — CID 68781703

About 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 68781703) has the molecular formula C31H39F3N2O8 and a molecular weight of 624.65 g/mol. Its IUPAC name is 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
• PubChem CID: 68781703
• Molecular Formula: C31H39F3N2O8
• Molecular Weight: 624.65 g/mol
• Exact Mass: 624.27
• IUPAC Name: 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCCOC2CCCCO2)cc1)C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)O
• InChI: InChI=1S/C31H39F3N2O8/c1-30(2,3)44-29(40)36-24(18-21-9-13-23(14-10-21)41-16-17-43-26-6-4-5-15-42-26)27(37)35-25(28(38)39)19-20-7-11-22(12-8-20)31(32,33)34/h7-14,24-26H,4-6,15-19H2,1-3H3,(H,35,37)(H,36,40)(H,38,39)/t24-,25?,26?/m0/s1
• InChIKey: LBJHLVJKKOAVBL-IHSPPPAMSA-N
• XLogP: 4.88
• TPSA: 132.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
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 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?

The IUPAC name of 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 68781703) is 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.

What is the SMILES notation for 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?

The canonical SMILES for 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCCOC2CCCCO2)cc1)C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)O.

What is the InChIKey of 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?

The InChIKey is LBJHLVJKKOAVBL-IHSPPPAMSA-N. The full InChI is InChI=1S/C31H39F3N2O8/c1-30(2,3)44-29(40)36-24(18-21-9-13-23(14-10-21)41-16-17-43-26-6-4-5-15-42-26)27(37)35-25(28(38)39)19-20-7-11-22(12-8-20)31(32,33)34/h7-14,24-26H,4-6,15-19H2,1-3H3,(H,35,37)(H,36,40)(H,38,39)/t24-,25?,26?/m0/s1.

What are the key properties of 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?

2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 624.65 g/mol, XLogP of 4.88, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 68781703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).