(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid

C24H35N3O6SSi — CID 170970035

About (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid

(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid (PubChem CID 170970035) has the molecular formula C24H35N3O6SSi and a molecular weight of 521.71 g/mol. Its IUPAC name is (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
• PubChem CID: 170970035
• Molecular Formula: C24H35N3O6SSi
• Molecular Weight: 521.71 g/mol
• Exact Mass: 521.20
• IUPAC Name: (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2nc(C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)cs2)cc1
• InChI: InChI=1S/C24H35N3O6SSi/c1-23(2,3)33-22(31)25-16-11-9-15(10-12-16)20-27-18(14-34-20)19(28)26-17(21(29)30)13-32-35(7,8)24(4,5)6/h9-12,14,17H,13H2,1-8H3,(H,25,31)(H,26,28)(H,29,30)/t17-/m0/s1
• InChIKey: YLDITJRPCDYEPZ-KRWDZBQOSA-N
• XLogP: 5.36
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.71
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid (CID 170970035) is (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid is CC(C)(C)OC(=O)Nc1ccc(-c2nc(C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)cs2)cc1.

What is the InChIKey of (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?

The InChIKey is YLDITJRPCDYEPZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H35N3O6SSi/c1-23(2,3)33-22(31)25-16-11-9-15(10-12-16)20-27-18(14-34-20)19(28)26-17(21(29)30)13-32-35(7,8)24(4,5)6/h9-12,14,17H,13H2,1-8H3,(H,25,31)(H,26,28)(H,29,30)/t17-/m0/s1.

What are the key properties of (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?

(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid has a molecular weight of 521.71 g/mol, XLogP of 5.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 170970035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).