(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid

C33H28N2O5 — CID 98071988

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid (PubChem CID 98071988) has the molecular formula C33H28N2O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
• PubChem CID: 98071988
• Molecular Formula: C33H28N2O5
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.20
• IUPAC Name: (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
• SMILES: O=C(N[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C33H28N2O5/c36-32(37)31(16-22-18-34-30-15-14-23(17-28(22)30)39-19-21-8-2-1-3-9-21)35-33(38)40-20-29-26-12-6-4-10-24(26)25-11-5-7-13-27(25)29/h1-15,17-18,29,31,34H,16,19-20H2,(H,35,38)(H,36,37)/t31-/m1/s1
• InChIKey: AAALCSXQUBDIHN-WJOKGBTCSA-N
• XLogP: 6.28
• TPSA: 100.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid?

The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid (CID 98071988) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid is O=C(N[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(=O)O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid?

The InChIKey is AAALCSXQUBDIHN-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H28N2O5/c36-32(37)31(16-22-18-34-30-15-14-23(17-28(22)30)39-19-21-8-2-1-3-9-21)35-33(38)40-20-29-26-12-6-4-10-24(26)25-11-5-7-13-27(25)29/h1-15,17-18,29,31,34H,16,19-20H2,(H,35,38)(H,36,37)/t31-/m1/s1.

What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid?

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid has a molecular weight of 532.60 g/mol, XLogP of 6.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 98071988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).