(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoic acid

C30H31N3O5 — CID 10951350

About (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoic acid

(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoic acid (PubChem CID 10951350) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoic acid
• PubChem CID: 10951350
• Molecular Formula: C30H31N3O5
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.23
• IUPAC Name: (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
• InChI: InChI=1S/C30H31N3O5/c1-29(2,3)38-28(37)32-25(27(35)36)26(34)24-19-33(20-31-24)30(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-20,25-26,34H,1-3H3,(H,32,37)(H,35,36)/t25-,26-/m0/s1
• InChIKey: SQLCDSQAWYVQGH-UIOOFZCWSA-N
• XLogP: 4.73
• TPSA: 113.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoic acid?

The IUPAC name of (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoic acid (CID 10951350) is (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoic acid.

What is the SMILES notation for (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoic acid?

The canonical SMILES for (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.

What is the InChIKey of (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoic acid?

The InChIKey is SQLCDSQAWYVQGH-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-29(2,3)38-28(37)32-25(27(35)36)26(34)24-19-33(20-31-24)30(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-20,25-26,34H,1-3H3,(H,32,37)(H,35,36)/t25-,26-/m0/s1.

What are the key properties of (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoic acid?

(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoic acid has a molecular weight of 513.59 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 10951350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).