(2R,3S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-tritylsulfanylbutanoic acid

C32H37NO6S — CID 102432705

About (2R,3S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-tritylsulfanylbutanoic acid

(2R,3S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-tritylsulfanylbutanoic acid (PubChem CID 102432705) has the molecular formula C32H37NO6S and a molecular weight of 563.72 g/mol. Its IUPAC name is (2R,3S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-tritylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-tritylsulfanylbutanoic acid
• PubChem CID: 102432705
• Molecular Formula: C32H37NO6S
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.23
• IUPAC Name: (2R,3S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-tritylsulfanylbutanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@H](SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H37NO6S/c1-30(2,3)38-28(36)26(25(27(34)35)33-29(37)39-31(4,5)6)40-32(22-16-10-7-11-17-22,23-18-12-8-13-19-23)24-20-14-9-15-21-24/h7-21,25-26H,1-6H3,(H,33,37)(H,34,35)/t25-,26-/m0/s1
• InChIKey: QZPAFGWLTBMYRU-UIOOFZCWSA-N
• XLogP: 6.40
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
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 (2R,3S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-tritylsulfanylbutanoic acid?

The IUPAC name of (2R,3S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-tritylsulfanylbutanoic acid (CID 102432705) is (2R,3S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-tritylsulfanylbutanoic acid.

What is the SMILES notation for (2R,3S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-tritylsulfanylbutanoic acid?

The canonical SMILES for (2R,3S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-tritylsulfanylbutanoic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@H](SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of (2R,3S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-tritylsulfanylbutanoic acid?

The InChIKey is QZPAFGWLTBMYRU-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H37NO6S/c1-30(2,3)38-28(36)26(25(27(34)35)33-29(37)39-31(4,5)6)40-32(22-16-10-7-11-17-22,23-18-12-8-13-19-23)24-20-14-9-15-21-24/h7-21,25-26H,1-6H3,(H,33,37)(H,34,35)/t25-,26-/m0/s1.

What are the key properties of (2R,3S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-tritylsulfanylbutanoic acid?

(2R,3S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-tritylsulfanylbutanoic acid has a molecular weight of 563.72 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-tritylsulfanylbutanoic acid is sourced from PubChem (CID 102432705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).