3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid

C31H36F3N3O3S — CID 166852332

About 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid

3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid (PubChem CID 166852332) has the molecular formula C31H36F3N3O3S and a molecular weight of 587.71 g/mol. Its IUPAC name is 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
• PubChem CID: 166852332
• Molecular Formula: C31H36F3N3O3S
• Molecular Weight: 587.71 g/mol
• Exact Mass: 587.24
• IUPAC Name: 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
• SMILES: CCNc1c(OC)cc(C(CC(=O)O)c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3)c2)c(C)c1N
• InChI: InChI=1S/C31H36F3N3O3S/c1-5-36-30-26(40-4)15-24(19(3)29(30)35)25(16-28(38)39)21-9-8-18(2)22(13-21)17-37-12-6-7-20-10-11-23(31(32,33)34)14-27(20)41-37/h8-11,13-15,25,36H,5-7,12,16-17,35H2,1-4H3,(H,38,39)
• InChIKey: KYAAVQQNFYFJIS-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 87.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.71
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?

The IUPAC name of 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid (CID 166852332) is 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?

The canonical SMILES for 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid is CCNc1c(OC)cc(C(CC(=O)O)c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3)c2)c(C)c1N.

What is the InChIKey of 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?

The InChIKey is KYAAVQQNFYFJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O3S/c1-5-36-30-26(40-4)15-24(19(3)29(30)35)25(16-28(38)39)21-9-8-18(2)22(13-21)17-37-12-6-7-20-10-11-23(31(32,33)34)14-27(20)41-37/h8-11,13-15,25,36H,5-7,12,16-17,35H2,1-4H3,(H,38,39).

What are the key properties of 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?

3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 587.71 g/mol, XLogP of 7.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 166852332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).