(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoic acid

C₂₉H₂₈N₂O₄ — CID 155764199

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoic acid (PubChem CID 155764199) has the molecular formula C₂₉H₂₈N₂O₄ and a molecular weight of 468.55 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoic acid
• PubChem CID: 155764199
• Molecular Formula: C₂₉H₂₈N₂O₄
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.20
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoic acid
• SMILES: CC(C)c1cccc2c(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c[nH]c12
• InChI: InChI=1S/C29H28N2O4/c1-17(2)19-12-7-13-20-18(15-30-27(19)20)14-26(28(32)33)31-29(34)35-16-25-23-10-5-3-8-21(23)22-9-4-6-11-24(22)25/h3-13,15,17,25-26,30H,14,16H2,1-2H3,(H,31,34)(H,32,33)/t26-/m0/s1
• InChIKey: BMQAGKKPWOXBMU-SANMLTNESA-N
• XLogP: 5.83
• TPSA: 91.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoic acid (CID 155764199) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoic acid is CC(C)c1cccc2c(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c[nH]c12.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoic acid?

The InChIKey is BMQAGKKPWOXBMU-SANMLTNESA-N. The full InChI is InChI=1S/C29H28N2O4/c1-17(2)19-12-7-13-20-18(15-30-27(19)20)14-26(28(32)33)31-29(34)35-16-25-23-10-5-3-8-21(23)22-9-4-6-11-24(22)25/h3-13,15,17,25-26,30H,14,16H2,1-2H3,(H,31,34)(H,32,33)/t26-/m0/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoic acid has a molecular weight of 468.55 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 155764199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155764199 — identifiers, structure, computed properties (public domain)

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