(2S)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C31H33N3O7S — CID 87833314

About (2S)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 87833314) has the molecular formula C31H33N3O7S and a molecular weight of 591.69 g/mol. Its IUPAC name is (2S)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 87833314
• Molecular Formula: C31H33N3O7S
• Molecular Weight: 591.69 g/mol
• Exact Mass: 591.20
• IUPAC Name: (2S)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CON=C(c1ccccc1)c1ccc2c(c1)sc(=O)n2CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
• InChI: InChI=1S/C31H33N3O7S/c1-31(2,3)41-29(37)32-24(28(35)36)18-20-10-13-23(14-11-20)40-17-16-34-25-15-12-22(19-26(25)42-30(34)38)27(33-39-4)21-8-6-5-7-9-21/h5-15,19,24H,16-18H2,1-4H3,(H,32,37)(H,35,36)/t24-/m0/s1
• InChIKey: ICQYQOZCWDEGFY-DEOSSOPVSA-N
• XLogP: 5.06
• TPSA: 128.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 87833314) is (2S)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CON=C(c1ccccc1)c1ccc2c(c1)sc(=O)n2CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1.

What is the InChIKey of (2S)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is ICQYQOZCWDEGFY-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H33N3O7S/c1-31(2,3)41-29(37)32-24(28(35)36)18-20-10-13-23(14-11-20)40-17-16-34-25-15-12-22(19-26(25)42-30(34)38)27(33-39-4)21-8-6-5-7-9-21/h5-15,19,24H,16-18H2,1-4H3,(H,32,37)(H,35,36)/t24-/m0/s1.

What are the key properties of (2S)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 591.69 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 87833314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).