(2S)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C20H35N3O5 — CID 13326448

About (2S)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 13326448) has the molecular formula C20H35N3O5 and a molecular weight of 397.52 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
• PubChem CID: 13326448
• Molecular Formula: C20H35N3O5
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.26
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
• SMILES: CCOC(=O)[C@H](CCCCN)N[C@@H](C)C(=O)N1C2CCCCC2C[C@H]1C(=O)O
• InChI: InChI=1S/C20H35N3O5/c1-3-28-20(27)15(9-6-7-11-21)22-13(2)18(24)23-16-10-5-4-8-14(16)12-17(23)19(25)26/h13-17,22H,3-12,21H2,1-2H3,(H,25,26)/t13-,14?,15-,16?,17-/m0/s1
• InChIKey: QVDXOGBHIGEABJ-OQBQERNKSA-N
• XLogP: 1.27
• TPSA: 121.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 13326448) is (2S)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCOC(=O)[C@H](CCCCN)N[C@@H](C)C(=O)N1C2CCCCC2C[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

The InChIKey is QVDXOGBHIGEABJ-OQBQERNKSA-N. The full InChI is InChI=1S/C20H35N3O5/c1-3-28-20(27)15(9-6-7-11-21)22-13(2)18(24)23-16-10-5-4-8-14(16)12-17(23)19(25)26/h13-17,22H,3-12,21H2,1-2H3,(H,25,26)/t13-,14?,15-,16?,17-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 397.52 g/mol, XLogP of 1.27, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 13326448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).