(4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate

C33H39NO5 — CID 177450535

About (4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate

(4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 177450535) has the molecular formula C33H39NO5 and a molecular weight of 529.68 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
• PubChem CID: 177450535
• Molecular Formula: C33H39NO5
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.28
• IUPAC Name: (4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
• SMILES: CC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C33H39NO5/c1-32(2,3)23-17-15-22(16-18-23)19-37-30(35)29(21-39-33(4,5)6)34-31(36)38-20-28-26-13-9-7-11-24(26)25-12-8-10-14-27(25)28/h7-18,28-29H,19-21H2,1-6H3,(H,34,36)/t29-/m0/s1
• InChIKey: SDDDCGCSYMYLTP-LJAQVGFWSA-N
• XLogP: 6.75
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate?

The IUPAC name of (4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 177450535) is (4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate.

What is the SMILES notation for (4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate?

The canonical SMILES for (4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate is CC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccc(C(C)(C)C)cc1.

What is the InChIKey of (4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate?

The InChIKey is SDDDCGCSYMYLTP-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H39NO5/c1-32(2,3)23-17-15-22(16-18-23)19-37-30(35)29(21-39-33(4,5)6)34-31(36)38-20-28-26-13-9-7-11-24(26)25-12-8-10-14-27(25)28/h7-18,28-29H,19-21H2,1-6H3,(H,34,36)/t29-/m0/s1.

What are the key properties of (4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate?

(4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 529.68 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 177450535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).