(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid

C33H32N2O6 — CID 98044328

About (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid (PubChem CID 98044328) has the molecular formula C33H32N2O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid
• PubChem CID: 98044328
• Molecular Formula: C33H32N2O6
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.23
• IUPAC Name: (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)n1c2c(c3ccccc31)C[C@](NC(=O)OCC1c3ccccc3-c3ccccc31)(C(=O)O)CC2
• InChI: InChI=1S/C33H32N2O6/c1-32(2,3)41-31(39)35-27-15-9-8-14-24(27)25-18-33(29(36)37,17-16-28(25)35)34-30(38)40-19-26-22-12-6-4-10-20(22)21-11-5-7-13-23(21)26/h4-15,26H,16-19H2,1-3H3,(H,34,38)(H,36,37)/t33-/m0/s1
• InChIKey: OLAORHBABBKCGZ-XIFFEERXSA-N
• XLogP: 6.28
• TPSA: 106.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid?

The IUPAC name of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid (CID 98044328) is (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid.

What is the SMILES notation for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid?

The canonical SMILES for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid is CC(C)(C)OC(=O)n1c2c(c3ccccc31)C[C@](NC(=O)OCC1c3ccccc3-c3ccccc31)(C(=O)O)CC2.

What is the InChIKey of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid?

The InChIKey is OLAORHBABBKCGZ-XIFFEERXSA-N. The full InChI is InChI=1S/C33H32N2O6/c1-32(2,3)41-31(39)35-27-15-9-8-14-24(27)25-18-33(29(36)37,17-16-28(25)35)34-30(38)40-19-26-22-12-6-4-10-20(22)21-11-5-7-13-23(21)26/h4-15,26H,16-19H2,1-3H3,(H,34,38)(H,36,37)/t33-/m0/s1.

What are the key properties of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid?

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid has a molecular weight of 552.63 g/mol, XLogP of 6.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid is sourced from PubChem (CID 98044328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).