(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methoxy-2-oxoethyl)indol-3-yl]propanoic acid

C29H26N2O6 — CID 170110262

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methoxy-2-oxoethyl)indol-3-yl]propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methoxy-2-oxoethyl)indol-3-yl]propanoic acid (PubChem CID 170110262) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methoxy-2-oxoethyl)indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methoxy-2-oxoethyl)indol-3-yl]propanoic acid
• PubChem CID: 170110262
• Molecular Formula: C29H26N2O6
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.18
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methoxy-2-oxoethyl)indol-3-yl]propanoic acid
• SMILES: COC(=O)Cn1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21
• InChI: InChI=1S/C29H26N2O6/c1-36-27(32)16-31-15-18(19-8-6-7-13-26(19)31)14-25(28(33)34)30-29(35)37-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-13,15,24-25H,14,16-17H2,1H3,(H,30,35)(H,33,34)/t25-/m0/s1
• InChIKey: KADGGLJBTFPLRR-VWLOTQADSA-N
• XLogP: 4.35
• TPSA: 106.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	4.35
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-[1-(2-methoxy-2-oxoethyl)indol-3-yl]propanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methoxy-2-oxoethyl)indol-3-yl]propanoic acid (CID 170110262) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methoxy-2-oxoethyl)indol-3-yl]propanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methoxy-2-oxoethyl)indol-3-yl]propanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methoxy-2-oxoethyl)indol-3-yl]propanoic acid is COC(=O)Cn1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methoxy-2-oxoethyl)indol-3-yl]propanoic acid?

The InChIKey is KADGGLJBTFPLRR-VWLOTQADSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-36-27(32)16-31-15-18(19-8-6-7-13-26(19)31)14-25(28(33)34)30-29(35)37-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-13,15,24-25H,14,16-17H2,1H3,(H,30,35)(H,33,34)/t25-/m0/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methoxy-2-oxoethyl)indol-3-yl]propanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methoxy-2-oxoethyl)indol-3-yl]propanoic acid has a molecular weight of 498.54 g/mol, XLogP of 4.35, 8 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-[1-(2-methoxy-2-oxoethyl)indol-3-yl]propanoic acid is sourced from PubChem (CID 170110262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).