2-amino-6-[benzoyloxy-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]amino]hexanoic acid

C22H25N3O6 — CID 59950937

IUPAC2-amino-6-[benzoyloxy-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]amino]hexanoic acid
SMILESC/C(=N\OC(=O)c1ccccc1)N(CCCCC(N)C(=O)O)OC(=O)c1ccccc1
InChIInChI=1S/C22H25N3O6/c1-16(24-30-21(28)17-10-4-2-5-11-17)25(15-9-8-14-19(23)20(26)27)31-22(29)18-12-6-3-7-13-18/h2-7,10-13,19H,8-9,14-15,23H2,1H3,(H,26,27)/b24-16+
InChIKeyQMJGBUAXSRMVID-LFVJCYFKSA-N
MW427.46 g/mol
LogP2.83
Rot. Bonds9

About 2-amino-6-[benzoyloxy-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]amino]hexanoic acid

2-amino-6-[benzoyloxy-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]amino]hexanoic acid (PubChem CID 59950937) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-amino-6-[benzoyloxy-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[benzoyloxy-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]amino]hexanoic acid
PubChem CID59950937
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name2-amino-6-[benzoyloxy-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]amino]hexanoic acid
SMILESC/C(=N\OC(=O)c1ccccc1)N(CCCCC(N)C(=O)O)OC(=O)c1ccccc1
InChIInChI=1S/C22H25N3O6/c1-16(24-30-21(28)17-10-4-2-5-11-17)25(15-9-8-14-19(23)20(26)27)31-22(29)18-12-6-3-7-13-18/h2-7,10-13,19H,8-9,14-15,23H2,1H3,(H,26,27)/b24-16+
InChIKeyQMJGBUAXSRMVID-LFVJCYFKSA-N
XLogP2.83
TPSA131.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[benzoyloxy-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]amino]hexanoic acid?
The IUPAC name of 2-amino-6-[benzoyloxy-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]amino]hexanoic acid (CID 59950937) is 2-amino-6-[benzoyloxy-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]amino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[benzoyloxy-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]amino]hexanoic acid?
The canonical SMILES for 2-amino-6-[benzoyloxy-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]amino]hexanoic acid is C/C(=N\OC(=O)c1ccccc1)N(CCCCC(N)C(=O)O)OC(=O)c1ccccc1.
What is the InChIKey of 2-amino-6-[benzoyloxy-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]amino]hexanoic acid?
The InChIKey is QMJGBUAXSRMVID-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-16(24-30-21(28)17-10-4-2-5-11-17)25(15-9-8-14-19(23)20(26)27)31-22(29)18-12-6-3-7-13-18/h2-7,10-13,19H,8-9,14-15,23H2,1H3,(H,26,27)/b24-16+.
What are the key properties of 2-amino-6-[benzoyloxy-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]amino]hexanoic acid?
2-amino-6-[benzoyloxy-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]amino]hexanoic acid has a molecular weight of 427.46 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[benzoyloxy-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]amino]hexanoic acid is sourced from PubChem (CID 59950937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).