(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-phenyl-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]methylsulfanyl]propanoic acid

C32H35F3N2O4S — CID 90995084

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-phenyl-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]methylsulfanyl]propanoic acid

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-phenyl-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 90995084) has the molecular formula C32H35F3N2O4S and a molecular weight of 600.70 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-phenyl-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-phenyl-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]methylsulfanyl]propanoic acid
• PubChem CID: 90995084
• Molecular Formula: C32H35F3N2O4S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.23
• IUPAC Name: (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-phenyl-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]methylsulfanyl]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CSCc1ccc(-c2ccccc2)cc1CN1CCCc2ccc(C(F)(F)F)cc21)C(=O)O
• InChI: InChI=1S/C32H35F3N2O4S/c1-31(2,3)41-30(40)36-27(29(38)39)20-42-19-24-12-11-23(21-8-5-4-6-9-21)16-25(24)18-37-15-7-10-22-13-14-26(17-28(22)37)32(33,34)35/h4-6,8-9,11-14,16-17,27H,7,10,15,18-20H2,1-3H3,(H,36,40)(H,38,39)/t27-/m0/s1
• InChIKey: YNXJVOUEBIRAHA-MHZLTWQESA-N
• XLogP: 7.54
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-phenyl-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]methylsulfanyl]propanoic acid?

The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-phenyl-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]methylsulfanyl]propanoic acid (CID 90995084) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-phenyl-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]methylsulfanyl]propanoic acid.

What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-phenyl-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]methylsulfanyl]propanoic acid?

The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-phenyl-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]methylsulfanyl]propanoic acid is CC(C)(C)OC(=O)N[C@@H](CSCc1ccc(-c2ccccc2)cc1CN1CCCc2ccc(C(F)(F)F)cc21)C(=O)O.

What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-phenyl-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]methylsulfanyl]propanoic acid?

The InChIKey is YNXJVOUEBIRAHA-MHZLTWQESA-N. The full InChI is InChI=1S/C32H35F3N2O4S/c1-31(2,3)41-30(40)36-27(29(38)39)20-42-19-24-12-11-23(21-8-5-4-6-9-21)16-25(24)18-37-15-7-10-22-13-14-26(17-28(22)37)32(33,34)35/h4-6,8-9,11-14,16-17,27H,7,10,15,18-20H2,1-3H3,(H,36,40)(H,38,39)/t27-/m0/s1.

What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-phenyl-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]methylsulfanyl]propanoic acid?

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-phenyl-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 600.70 g/mol, XLogP of 7.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-phenyl-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 90995084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).