(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]propanoic acid

C34H38N2O6 — CID 169025179

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]propanoic acid (PubChem CID 169025179) has the molecular formula C34H38N2O6 and a molecular weight of 570.69 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]propanoic acid
• PubChem CID: 169025179
• Molecular Formula: C34H38N2O6
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.27
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]propanoic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(c2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)CC1
• InChI: InChI=1S/C34H38N2O6/c1-34(2,3)42-33(40)36-18-16-24(17-19-36)23-14-12-22(13-15-23)20-30(31(37)38)35-32(39)41-21-29-27-10-6-4-8-25(27)26-9-5-7-11-28(26)29/h4-15,24,29-30H,16-21H2,1-3H3,(H,35,39)(H,37,38)/t30-/m0/s1
• InChIKey: HLSGMLXFMJPJNW-PMERELPUSA-N
• XLogP: 6.34
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]propanoic acid (CID 169025179) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]propanoic acid is CC(C)(C)OC(=O)N1CCC(c2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)CC1.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]propanoic acid?

The InChIKey is HLSGMLXFMJPJNW-PMERELPUSA-N. The full InChI is InChI=1S/C34H38N2O6/c1-34(2,3)42-33(40)36-18-16-24(17-19-36)23-14-12-22(13-15-23)20-30(31(37)38)35-32(39)41-21-29-27-10-6-4-8-25(27)26-9-5-7-11-28(26)29/h4-15,24,29-30H,16-21H2,1-3H3,(H,35,39)(H,37,38)/t30-/m0/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]propanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]propanoic acid has a molecular weight of 570.69 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 169025179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).