(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]propanoic acid

C30H38N2O6 — CID 165463246

About (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]propanoic acid

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]propanoic acid (PubChem CID 165463246) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]propanoic acid
• PubChem CID: 165463246
• Molecular Formula: C30H38N2O6
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.27
• IUPAC Name: (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]propanoic acid
• SMILES: CC(C1CCN(C(=O)OC(C)(C)C)CC1)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)C(=O)O
• InChI: InChI=1S/C30H38N2O6/c1-19(21-14-16-31(17-15-21)28(35)38-30(3,4)5)32(20(2)27(33)34)29(36)37-18-26-24-12-8-6-10-22(24)23-11-7-9-13-25(23)26/h6-13,19-21,26H,14-18H2,1-5H3,(H,33,34)/t19?,20-/m0/s1
• InChIKey: NAKZUKTYOZMBLQ-ANYOKISRSA-N
• XLogP: 5.75
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]propanoic acid (CID 165463246) is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]propanoic acid is CC(C1CCN(C(=O)OC(C)(C)C)CC1)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]propanoic acid?

The InChIKey is NAKZUKTYOZMBLQ-ANYOKISRSA-N. The full InChI is InChI=1S/C30H38N2O6/c1-19(21-14-16-31(17-15-21)28(35)38-30(3,4)5)32(20(2)27(33)34)29(36)37-18-26-24-12-8-6-10-22(24)23-11-7-9-13-25(23)26/h6-13,19-21,26H,14-18H2,1-5H3,(H,33,34)/t19?,20-/m0/s1.

What are the key properties of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]propanoic acid?

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]propanoic acid has a molecular weight of 522.64 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]propanoic acid is sourced from PubChem (CID 165463246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).