2-amino-6-[[2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]acetyl]oxyamino]hexanoic acid

C37H64N2O6 — CID 146200396

About 2-amino-6-[[2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]acetyl]oxyamino]hexanoic acid

2-amino-6-[[2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]acetyl]oxyamino]hexanoic acid (PubChem CID 146200396) has the molecular formula C37H64N2O6 and a molecular weight of 632.93 g/mol. Its IUPAC name is 2-amino-6-[[2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]acetyl]oxyamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-amino-6-[[2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]acetyl]oxyamino]hexanoic acid
• PubChem CID: 146200396
• Molecular Formula: C37H64N2O6
• Molecular Weight: 632.93 g/mol
• Exact Mass: 632.48
• IUPAC Name: 2-amino-6-[[2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]acetyl]oxyamino]hexanoic acid
• SMILES: Cc1c(C)c2c(c(C)c1OCC(=O)ONCCCCC(N)C(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
• InChI: InChI=1S/C37H64N2O6/c1-25(2)14-11-15-26(3)16-12-17-27(4)18-13-21-37(8)22-20-31-30(7)34(28(5)29(6)35(31)44-37)43-24-33(40)45-39-23-10-9-19-32(38)36(41)42/h25-27,32,39H,9-24,38H2,1-8H3,(H,41,42)
• InChIKey: ZXOKDRMEQSPRQZ-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 120.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.93
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]acetyl]oxyamino]hexanoic acid?

The IUPAC name of 2-amino-6-[[2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]acetyl]oxyamino]hexanoic acid (CID 146200396) is 2-amino-6-[[2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]acetyl]oxyamino]hexanoic acid.

What is the SMILES notation for 2-amino-6-[[2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]acetyl]oxyamino]hexanoic acid?

The canonical SMILES for 2-amino-6-[[2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]acetyl]oxyamino]hexanoic acid is Cc1c(C)c2c(c(C)c1OCC(=O)ONCCCCC(N)C(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.

What is the InChIKey of 2-amino-6-[[2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]acetyl]oxyamino]hexanoic acid?

The InChIKey is ZXOKDRMEQSPRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64N2O6/c1-25(2)14-11-15-26(3)16-12-17-27(4)18-13-21-37(8)22-20-31-30(7)34(28(5)29(6)35(31)44-37)43-24-33(40)45-39-23-10-9-19-32(38)36(41)42/h25-27,32,39H,9-24,38H2,1-8H3,(H,41,42).

What are the key properties of 2-amino-6-[[2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]acetyl]oxyamino]hexanoic acid?

2-amino-6-[[2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]acetyl]oxyamino]hexanoic acid has a molecular weight of 632.93 g/mol, XLogP of 8.14, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[[2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]acetyl]oxyamino]hexanoic acid is sourced from PubChem (CID 146200396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).