Molecule ID: 24755548

IUPAC Name: methyl 3-[2-(2,6-dichlorophenyl)-4-phenylsulfanyl-1,2,3,4,4a,8a-hexahydroquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Description: The molecule is a non-proteinogenic amino acid derivative that is methyl alaninate substituted by a tert-butoxycarbonyl group at the N and a 2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydro-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a methyl ester, a carbamate ester, an organic sulfide and a non-proteinogenic amino acid derivative. It contains a phenylsulfanyl group. It derives from a tert-butanol.

SMILES: COC(=O)C(CC1=CC2C(C=C1)NC(c1c(Cl)cccc1Cl)CC2Sc1ccccc1)N=C(O)OC(C)(C)C

SELFIES: [C][O][C][=Branch1][C][=O][C][Branch2][Ring2][=Branch2][C][C][=C][C][C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][S][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][O][C][Branch1][C][C][Branch1][C][C][C]

InChI: InChI=1S/C30H34Cl2N2O4S/c1-30(2,3)38-29(36)34-25(28(35)37-4)16-18-13-14-23-20(15-18)26(39-19-9-6-5-7-10-19)17-24(33-23)27-21(31)11-8-12-22(27)32/h5-15,20,23-26,33H,16-17H2,1-4H3,(H,34,36)

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: 6.8