7-O-ethyl 1-O-methyl (E)-6-amino-2-[(2-formamidoacetyl)amino]hept-3-enedioate

C13H21N3O6 — CID 14210842

IUPAC7-O-ethyl 1-O-methyl (E)-6-amino-2-[(2-formamidoacetyl)amino]hept-3-enedioate
SMILESCCOC(=O)C(N)C/C=C/C(NC(=O)CNC=O)C(=O)OC
InChIInChI=1S/C13H21N3O6/c1-3-22-12(19)9(14)5-4-6-10(13(20)21-2)16-11(18)7-15-8-17/h4,6,8-10H,3,5,7,14H2,1-2H3,(H,15,17)(H,16,18)/b6-4+
InChIKeyCPUAQMPMHQLDRH-GQCTYLIASA-N
MW315.33 g/mol
LogP-1.77
Rot. Bonds10

About 7-O-ethyl 1-O-methyl (E)-6-amino-2-[(2-formamidoacetyl)amino]hept-3-enedioate

7-O-ethyl 1-O-methyl (E)-6-amino-2-[(2-formamidoacetyl)amino]hept-3-enedioate (PubChem CID 14210842) has the molecular formula C13H21N3O6 and a molecular weight of 315.33 g/mol. Its IUPAC name is 7-O-ethyl 1-O-methyl (E)-6-amino-2-[(2-formamidoacetyl)amino]hept-3-enedioate.

Molecular Properties

Compound Name7-O-ethyl 1-O-methyl (E)-6-amino-2-[(2-formamidoacetyl)amino]hept-3-enedioate
PubChem CID14210842
Molecular FormulaC13H21N3O6
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Name7-O-ethyl 1-O-methyl (E)-6-amino-2-[(2-formamidoacetyl)amino]hept-3-enedioate
SMILESCCOC(=O)C(N)C/C=C/C(NC(=O)CNC=O)C(=O)OC
InChIInChI=1S/C13H21N3O6/c1-3-22-12(19)9(14)5-4-6-10(13(20)21-2)16-11(18)7-15-8-17/h4,6,8-10H,3,5,7,14H2,1-2H3,(H,15,17)(H,16,18)/b6-4+
InChIKeyCPUAQMPMHQLDRH-GQCTYLIASA-N
XLogP-1.77
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-1.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-O-ethyl 1-O-methyl (E)-6-amino-2-[(2-formamidoacetyl)amino]hept-3-enedioate?
The IUPAC name of 7-O-ethyl 1-O-methyl (E)-6-amino-2-[(2-formamidoacetyl)amino]hept-3-enedioate (CID 14210842) is 7-O-ethyl 1-O-methyl (E)-6-amino-2-[(2-formamidoacetyl)amino]hept-3-enedioate.
What is the SMILES notation for 7-O-ethyl 1-O-methyl (E)-6-amino-2-[(2-formamidoacetyl)amino]hept-3-enedioate?
The canonical SMILES for 7-O-ethyl 1-O-methyl (E)-6-amino-2-[(2-formamidoacetyl)amino]hept-3-enedioate is CCOC(=O)C(N)C/C=C/C(NC(=O)CNC=O)C(=O)OC.
What is the InChIKey of 7-O-ethyl 1-O-methyl (E)-6-amino-2-[(2-formamidoacetyl)amino]hept-3-enedioate?
The InChIKey is CPUAQMPMHQLDRH-GQCTYLIASA-N. The full InChI is InChI=1S/C13H21N3O6/c1-3-22-12(19)9(14)5-4-6-10(13(20)21-2)16-11(18)7-15-8-17/h4,6,8-10H,3,5,7,14H2,1-2H3,(H,15,17)(H,16,18)/b6-4+.
What are the key properties of 7-O-ethyl 1-O-methyl (E)-6-amino-2-[(2-formamidoacetyl)amino]hept-3-enedioate?
7-O-ethyl 1-O-methyl (E)-6-amino-2-[(2-formamidoacetyl)amino]hept-3-enedioate has a molecular weight of 315.33 g/mol, XLogP of -1.77, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-ethyl 1-O-methyl (E)-6-amino-2-[(2-formamidoacetyl)amino]hept-3-enedioate is sourced from PubChem (CID 14210842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).