tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate

C35H35NO7S — CID 87298150

About tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate

tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate (PubChem CID 87298150) has the molecular formula C35H35NO7S and a molecular weight of 613.73 g/mol. Its IUPAC name is tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate
• PubChem CID: 87298150
• Molecular Formula: C35H35NO7S
• Molecular Weight: 613.73 g/mol
• Exact Mass: 613.21
• IUPAC Name: tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate
• SMILES: Cc1ccc(S(=O)(=O)Oc2cccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)OC(C)(C)C)c2)cc1
• InChI: InChI=1S/C35H35NO7S/c1-23-16-18-26(19-17-23)44(39,40)43-25-11-9-10-24(20-25)21-32(33(37)42-35(2,3)4)36-34(38)41-22-31-29-14-7-5-12-27(29)28-13-6-8-15-30(28)31/h5-20,31-32H,21-22H2,1-4H3,(H,36,38)/t32-/m0/s1
• InChIKey: VDQFCHNZNRIDCZ-YTTGMZPUSA-N
• XLogP: 6.55
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.73
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate?

The IUPAC name of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate (CID 87298150) is tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate?

The canonical SMILES for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate is Cc1ccc(S(=O)(=O)Oc2cccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)OC(C)(C)C)c2)cc1.

What is the InChIKey of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate?

The InChIKey is VDQFCHNZNRIDCZ-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H35NO7S/c1-23-16-18-26(19-17-23)44(39,40)43-25-11-9-10-24(20-25)21-32(33(37)42-35(2,3)4)36-34(38)41-22-31-29-14-7-5-12-27(29)28-13-6-8-15-30(28)31/h5-20,31-32H,21-22H2,1-4H3,(H,36,38)/t32-/m0/s1.

What are the key properties of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate?

tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate has a molecular weight of 613.73 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate is sourced from PubChem (CID 87298150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).