5-O-methyl 1-O-prop-2-enyl 2-[(2-amino-3-methoxypropanoyl)amino]pentanedioate

C13H22N2O6 — CID 58695627

IUPAC5-O-methyl 1-O-prop-2-enyl 2-[(2-amino-3-methoxypropanoyl)amino]pentanedioate
SMILESC=CCOC(=O)C(CCC(=O)OC)NC(=O)C(N)COC
InChIInChI=1S/C13H22N2O6/c1-4-7-21-13(18)10(5-6-11(16)20-3)15-12(17)9(14)8-19-2/h4,9-10H,1,5-8,14H2,2-3H3,(H,15,17)
InChIKeyAXTDRPKLUUHPCS-UHFFFAOYSA-N
MW302.33 g/mol
LogP-0.87
Rot. Bonds10

About 5-O-methyl 1-O-prop-2-enyl 2-[(2-amino-3-methoxypropanoyl)amino]pentanedioate

5-O-methyl 1-O-prop-2-enyl 2-[(2-amino-3-methoxypropanoyl)amino]pentanedioate (PubChem CID 58695627) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is 5-O-methyl 1-O-prop-2-enyl 2-[(2-amino-3-methoxypropanoyl)amino]pentanedioate.

Molecular Properties

Compound Name5-O-methyl 1-O-prop-2-enyl 2-[(2-amino-3-methoxypropanoyl)amino]pentanedioate
PubChem CID58695627
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Name5-O-methyl 1-O-prop-2-enyl 2-[(2-amino-3-methoxypropanoyl)amino]pentanedioate
SMILESC=CCOC(=O)C(CCC(=O)OC)NC(=O)C(N)COC
InChIInChI=1S/C13H22N2O6/c1-4-7-21-13(18)10(5-6-11(16)20-3)15-12(17)9(14)8-19-2/h4,9-10H,1,5-8,14H2,2-3H3,(H,15,17)
InChIKeyAXTDRPKLUUHPCS-UHFFFAOYSA-N
XLogP-0.87
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 1-O-prop-2-enyl 2-[(2-amino-3-methoxypropanoyl)amino]pentanedioate?
The IUPAC name of 5-O-methyl 1-O-prop-2-enyl 2-[(2-amino-3-methoxypropanoyl)amino]pentanedioate (CID 58695627) is 5-O-methyl 1-O-prop-2-enyl 2-[(2-amino-3-methoxypropanoyl)amino]pentanedioate.
What is the SMILES notation for 5-O-methyl 1-O-prop-2-enyl 2-[(2-amino-3-methoxypropanoyl)amino]pentanedioate?
The canonical SMILES for 5-O-methyl 1-O-prop-2-enyl 2-[(2-amino-3-methoxypropanoyl)amino]pentanedioate is C=CCOC(=O)C(CCC(=O)OC)NC(=O)C(N)COC.
What is the InChIKey of 5-O-methyl 1-O-prop-2-enyl 2-[(2-amino-3-methoxypropanoyl)amino]pentanedioate?
The InChIKey is AXTDRPKLUUHPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O6/c1-4-7-21-13(18)10(5-6-11(16)20-3)15-12(17)9(14)8-19-2/h4,9-10H,1,5-8,14H2,2-3H3,(H,15,17).
What are the key properties of 5-O-methyl 1-O-prop-2-enyl 2-[(2-amino-3-methoxypropanoyl)amino]pentanedioate?
5-O-methyl 1-O-prop-2-enyl 2-[(2-amino-3-methoxypropanoyl)amino]pentanedioate has a molecular weight of 302.33 g/mol, XLogP of -0.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 1-O-prop-2-enyl 2-[(2-amino-3-methoxypropanoyl)amino]pentanedioate is sourced from PubChem (CID 58695627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).