tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]propanoate

C36H35N3O6S — CID 155929265

About tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]propanoate

tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]propanoate (PubChem CID 155929265) has the molecular formula C36H35N3O6S and a molecular weight of 637.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]propanoate
• PubChem CID: 155929265
• Molecular Formula: C36H35N3O6S
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.22
• IUPAC Name: tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]propanoate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)OC(C)(C)C)c3ncccc32)cc1
• InChI: InChI=1S/C36H35N3O6S/c1-23-15-17-25(18-16-23)46(42,43)39-21-24(33-32(39)14-9-19-37-33)20-31(34(40)45-36(2,3)4)38-35(41)44-22-30-28-12-7-5-10-26(28)27-11-6-8-13-29(27)30/h5-19,21,30-31H,20,22H2,1-4H3,(H,38,41)/t31-/m0/s1
• InChIKey: RNCYJKDDNCGKCR-HKBQPEDESA-N
• XLogP: 6.37
• TPSA: 116.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]propanoate?

The IUPAC name of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]propanoate (CID 155929265) is tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]propanoate?

The canonical SMILES for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]propanoate is Cc1ccc(S(=O)(=O)n2cc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)OC(C)(C)C)c3ncccc32)cc1.

What is the InChIKey of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]propanoate?

The InChIKey is RNCYJKDDNCGKCR-HKBQPEDESA-N. The full InChI is InChI=1S/C36H35N3O6S/c1-23-15-17-25(18-16-23)46(42,43)39-21-24(33-32(39)14-9-19-37-33)20-31(34(40)45-36(2,3)4)38-35(41)44-22-30-28-12-7-5-10-26(28)27-11-6-8-13-29(27)30/h5-19,21,30-31H,20,22H2,1-4H3,(H,38,41)/t31-/m0/s1.

What are the key properties of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]propanoate?

tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]propanoate has a molecular weight of 637.76 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]propanoate is sourced from PubChem (CID 155929265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).