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

C26H30N2O6 — CID 169035460

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

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-1-yl]propanoic acid (PubChem CID 169035460) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-1-yl]propanoic acid
• PubChem CID: 169035460
• Molecular Formula: C26H30N2O6
• Molecular Weight: 466.53 g/mol
• Exact Mass: 466.21
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-1-yl]propanoic acid
• SMILES: CC(C)(C)OC(=O)C1CCN1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C26H30N2O6/c1-26(2,3)34-24(31)22-12-13-28(22)14-21(23(29)30)27-25(32)33-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-22H,12-15H2,1-3H3,(H,27,32)(H,29,30)/t21-,22?/m0/s1
• InChIKey: YLHOQTLNSBSQOY-HMTLIYDFSA-N
• XLogP: 3.39
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.53
LogP ≤ 5	3.39
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]azetidin-1-yl]propanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-1-yl]propanoic acid (CID 169035460) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-1-yl]propanoic acid.

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

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-1-yl]propanoic acid is CC(C)(C)OC(=O)C1CCN1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

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

The InChIKey is YLHOQTLNSBSQOY-HMTLIYDFSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-26(2,3)34-24(31)22-12-13-28(22)14-21(23(29)30)27-25(32)33-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-22H,12-15H2,1-3H3,(H,27,32)(H,29,30)/t21-,22?/m0/s1.

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

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-1-yl]propanoic acid has a molecular weight of 466.53 g/mol, XLogP of 3.39, 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]azetidin-1-yl]propanoic acid is sourced from PubChem (CID 169035460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).