(3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]butanoic acid

C30H32N6O6 — CID 46898631

About (3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]butanoic acid

(3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]butanoic acid (PubChem CID 46898631) has the molecular formula C30H32N6O6 and a molecular weight of 572.62 g/mol. Its IUPAC name is (3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]butanoic acid
• PubChem CID: 46898631
• Molecular Formula: C30H32N6O6
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.24
• IUPAC Name: (3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]butanoic acid
• SMILES: CC(C)(C)OC(=O)Nc1ncnc2c1ncn2C[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)O
• InChI: InChI=1S/C30H32N6O6/c1-30(2,3)42-29(40)35-26-25-27(33-16-32-26)36(17-34-25)14-18(12-24(37)38)13-31-28(39)41-15-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,16-18,23H,12-15H2,1-3H3,(H,31,39)(H,37,38)(H,32,33,35,40)/t18-/m1/s1
• InChIKey: XCHXYWPKLYOROY-GOSISDBHSA-N
• XLogP: 4.80
• TPSA: 157.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]butanoic acid?

The IUPAC name of (3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]butanoic acid (CID 46898631) is (3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]butanoic acid.

What is the SMILES notation for (3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]butanoic acid?

The canonical SMILES for (3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]butanoic acid is CC(C)(C)OC(=O)Nc1ncnc2c1ncn2C[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)O.

What is the InChIKey of (3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]butanoic acid?

The InChIKey is XCHXYWPKLYOROY-GOSISDBHSA-N. The full InChI is InChI=1S/C30H32N6O6/c1-30(2,3)42-29(40)35-26-25-27(33-16-32-26)36(17-34-25)14-18(12-24(37)38)13-31-28(39)41-15-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,16-18,23H,12-15H2,1-3H3,(H,31,39)(H,37,38)(H,32,33,35,40)/t18-/m1/s1.

What are the key properties of (3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]butanoic acid?

(3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]butanoic acid has a molecular weight of 572.62 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]butanoic acid is sourced from PubChem (CID 46898631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).