(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]propanoic acid

C29H34N2O7 — CID 162512565

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]propanoic acid (PubChem CID 162512565) has the molecular formula C29H34N2O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]propanoic acid
• PubChem CID: 162512565
• Molecular Formula: C29H34N2O7
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.24
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]propanoic acid
• SMILES: CC(C)(C)OC(=O)N1CC2(CC(OC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)C2)C1
• InChI: InChI=1S/C29H34N2O7/c1-28(2,3)38-27(35)31-16-29(17-31)12-18(13-29)36-15-24(25(32)33)30-26(34)37-14-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,18,23-24H,12-17H2,1-3H3,(H,30,34)(H,32,33)/t24-/m0/s1
• InChIKey: LYTSZSOQOPZXCV-DEOSSOPVSA-N
• XLogP: 4.39
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]propanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]propanoic acid (CID 162512565) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]propanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]propanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]propanoic acid is CC(C)(C)OC(=O)N1CC2(CC(OC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)C2)C1.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]propanoic acid?

The InChIKey is LYTSZSOQOPZXCV-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H34N2O7/c1-28(2,3)38-27(35)31-16-29(17-31)12-18(13-29)36-15-24(25(32)33)30-26(34)37-14-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,18,23-24H,12-17H2,1-3H3,(H,30,34)(H,32,33)/t24-/m0/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]propanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]propanoic acid has a molecular weight of 522.60 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]propanoic acid is sourced from PubChem (CID 162512565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).