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

C30H34F3N3O3S — CID 166852349

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

3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid (PubChem CID 166852349) has the molecular formula C30H34F3N3O3S and a molecular weight of 573.68 g/mol. Its IUPAC name is 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
• PubChem CID: 166852349
• Molecular Formula: C30H34F3N3O3S
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.23
• IUPAC Name: 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
• SMILES: CNc1c(N)cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(C(F)(F)F)cc4S3)c2)cc1OC
• InChI: InChI=1S/C30H34F3N3O3S/c1-17-9-20-7-8-23(30(31,32)33)13-27(20)40-36(15-17)16-22-10-19(6-5-18(22)2)24(14-28(37)38)21-11-25(34)29(35-3)26(12-21)39-4/h5-8,10-13,17,24,35H,9,14-16,34H2,1-4H3,(H,37,38)/t17-,24?/m0/s1
• InChIKey: PRYBXZLTFPIYHC-KEJDIYNNSA-N
• XLogP: 6.95
• TPSA: 87.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	6.95
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-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?

The IUPAC name of 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid (CID 166852349) is 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid is CNc1c(N)cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(C(F)(F)F)cc4S3)c2)cc1OC.

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

The InChIKey is PRYBXZLTFPIYHC-KEJDIYNNSA-N. The full InChI is InChI=1S/C30H34F3N3O3S/c1-17-9-20-7-8-23(30(31,32)33)13-27(20)40-36(15-17)16-22-10-19(6-5-18(22)2)24(14-28(37)38)21-11-25(34)29(35-3)26(12-21)39-4/h5-8,10-13,17,24,35H,9,14-16,34H2,1-4H3,(H,37,38)/t17-,24?/m0/s1.

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

3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 573.68 g/mol, XLogP of 6.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 166852349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).