[(1S)-2-[3-[2-[[(2S)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethylsulfanyl]propoxy]-1-phenylethyl]carbamic acid

C23H29N3O6S2 — CID 69077517

About [(1S)-2-[3-[2-[[(2S)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethylsulfanyl]propoxy]-1-phenylethyl]carbamic acid

[(1S)-2-[3-[2-[[(2S)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethylsulfanyl]propoxy]-1-phenylethyl]carbamic acid (PubChem CID 69077517) has the molecular formula C23H29N3O6S2 and a molecular weight of 507.63 g/mol. Its IUPAC name is [(1S)-2-[3-[2-[[(2S)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethylsulfanyl]propoxy]-1-phenylethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-2-[3-[2-[[(2S)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethylsulfanyl]propoxy]-1-phenylethyl]carbamic acid
• PubChem CID: 69077517
• Molecular Formula: C23H29N3O6S2
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.15
• IUPAC Name: [(1S)-2-[3-[2-[[(2S)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethylsulfanyl]propoxy]-1-phenylethyl]carbamic acid
• SMILES: O=C(O)N[C@H](COCCCSCCNC[C@@H](O)c1ccc(O)c2[nH]c(=O)sc12)c1ccccc1
• InChI: InChI=1S/C23H29N3O6S2/c27-18-8-7-16(21-20(18)26-23(31)34-21)19(28)13-24-9-12-33-11-4-10-32-14-17(25-22(29)30)15-5-2-1-3-6-15/h1-3,5-8,17,19,24-25,27-28H,4,9-14H2,(H,26,31)(H,29,30)/t17-,19-/m1/s1
• InChIKey: XFVOXFRJRPIKFV-IEBWSBKVSA-N
• XLogP: 3.07
• TPSA: 143.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[3-[2-[[(2S)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethylsulfanyl]propoxy]-1-phenylethyl]carbamic acid?

The IUPAC name of [(1S)-2-[3-[2-[[(2S)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethylsulfanyl]propoxy]-1-phenylethyl]carbamic acid (CID 69077517) is [(1S)-2-[3-[2-[[(2S)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethylsulfanyl]propoxy]-1-phenylethyl]carbamic acid.

What is the SMILES notation for [(1S)-2-[3-[2-[[(2S)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethylsulfanyl]propoxy]-1-phenylethyl]carbamic acid?

The canonical SMILES for [(1S)-2-[3-[2-[[(2S)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethylsulfanyl]propoxy]-1-phenylethyl]carbamic acid is O=C(O)N[C@H](COCCCSCCNC[C@@H](O)c1ccc(O)c2[nH]c(=O)sc12)c1ccccc1.

What is the InChIKey of [(1S)-2-[3-[2-[[(2S)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethylsulfanyl]propoxy]-1-phenylethyl]carbamic acid?

The InChIKey is XFVOXFRJRPIKFV-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H29N3O6S2/c27-18-8-7-16(21-20(18)26-23(31)34-21)19(28)13-24-9-12-33-11-4-10-32-14-17(25-22(29)30)15-5-2-1-3-6-15/h1-3,5-8,17,19,24-25,27-28H,4,9-14H2,(H,26,31)(H,29,30)/t17-,19-/m1/s1.

What are the key properties of [(1S)-2-[3-[2-[[(2S)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethylsulfanyl]propoxy]-1-phenylethyl]carbamic acid?

[(1S)-2-[3-[2-[[(2S)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethylsulfanyl]propoxy]-1-phenylethyl]carbamic acid has a molecular weight of 507.63 g/mol, XLogP of 3.07, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[3-[2-[[(2S)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethylsulfanyl]propoxy]-1-phenylethyl]carbamic acid is sourced from PubChem (CID 69077517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).