2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2-methoxycarbonylphenoxy)methyl]phenyl]propanoic acid

C34H31NO8 — CID 170882610

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2-methoxycarbonylphenoxy)methyl]phenyl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2-methoxycarbonylphenoxy)methyl]phenyl]propanoic acid (PubChem CID 170882610) has the molecular formula C34H31NO8 and a molecular weight of 581.62 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2-methoxycarbonylphenoxy)methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2-methoxycarbonylphenoxy)methyl]phenyl]propanoic acid
• PubChem CID: 170882610
• Molecular Formula: C34H31NO8
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.20
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2-methoxycarbonylphenoxy)methyl]phenyl]propanoic acid
• SMILES: COC(=O)c1ccccc1OCc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccc1OC
• InChI: InChI=1S/C34H31NO8/c1-40-30-16-15-21(17-22(30)19-42-31-14-8-7-13-27(31)33(38)41-2)18-29(32(36)37)35-34(39)43-20-28-25-11-5-3-9-23(25)24-10-4-6-12-26(24)28/h3-17,28-29H,18-20H2,1-2H3,(H,35,39)(H,36,37)
• InChIKey: YSRLEOODHDLVGR-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2-methoxycarbonylphenoxy)methyl]phenyl]propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2-methoxycarbonylphenoxy)methyl]phenyl]propanoic acid (CID 170882610) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2-methoxycarbonylphenoxy)methyl]phenyl]propanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2-methoxycarbonylphenoxy)methyl]phenyl]propanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2-methoxycarbonylphenoxy)methyl]phenyl]propanoic acid is COC(=O)c1ccccc1OCc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccc1OC.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2-methoxycarbonylphenoxy)methyl]phenyl]propanoic acid?

The InChIKey is YSRLEOODHDLVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO8/c1-40-30-16-15-21(17-22(30)19-42-31-14-8-7-13-27(31)33(38)41-2)18-29(32(36)37)35-34(39)43-20-28-25-11-5-3-9-23(25)24-10-4-6-12-26(24)28/h3-17,28-29H,18-20H2,1-2H3,(H,35,39)(H,36,37).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2-methoxycarbonylphenoxy)methyl]phenyl]propanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2-methoxycarbonylphenoxy)methyl]phenyl]propanoic acid has a molecular weight of 581.62 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2-methoxycarbonylphenoxy)methyl]phenyl]propanoic acid is sourced from PubChem (CID 170882610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).