methyl 4-[2-[(4-methoxy-4-oxobutanoyl)amino]propylamino]-4-oxobutanoate

C13H22N2O6 — CID 10266897

IUPACmethyl 4-[2-[(4-methoxy-4-oxobutanoyl)amino]propylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCC(C)NC(=O)CCC(=O)OC
InChIInChI=1S/C13H22N2O6/c1-9(15-11(17)5-7-13(19)21-3)8-14-10(16)4-6-12(18)20-2/h9H,4-8H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyDEFHMKMJJUUNJY-UHFFFAOYSA-N
MW302.33 g/mol
LogP-0.49
Rot. Bonds9

About methyl 4-[2-[(4-methoxy-4-oxobutanoyl)amino]propylamino]-4-oxobutanoate

methyl 4-[2-[(4-methoxy-4-oxobutanoyl)amino]propylamino]-4-oxobutanoate (PubChem CID 10266897) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 4-[2-[(4-methoxy-4-oxobutanoyl)amino]propylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-methoxy-4-oxobutanoyl)amino]propylamino]-4-oxobutanoate
PubChem CID10266897
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Namemethyl 4-[2-[(4-methoxy-4-oxobutanoyl)amino]propylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCC(C)NC(=O)CCC(=O)OC
InChIInChI=1S/C13H22N2O6/c1-9(15-11(17)5-7-13(19)21-3)8-14-10(16)4-6-12(18)20-2/h9H,4-8H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyDEFHMKMJJUUNJY-UHFFFAOYSA-N
XLogP-0.49
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-methoxy-4-oxobutanoyl)amino]propylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[2-[(4-methoxy-4-oxobutanoyl)amino]propylamino]-4-oxobutanoate (CID 10266897) is methyl 4-[2-[(4-methoxy-4-oxobutanoyl)amino]propylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-[(4-methoxy-4-oxobutanoyl)amino]propylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-[(4-methoxy-4-oxobutanoyl)amino]propylamino]-4-oxobutanoate is COC(=O)CCC(=O)NCC(C)NC(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-[2-[(4-methoxy-4-oxobutanoyl)amino]propylamino]-4-oxobutanoate?
The InChIKey is DEFHMKMJJUUNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O6/c1-9(15-11(17)5-7-13(19)21-3)8-14-10(16)4-6-12(18)20-2/h9H,4-8H2,1-3H3,(H,14,16)(H,15,17).
What are the key properties of methyl 4-[2-[(4-methoxy-4-oxobutanoyl)amino]propylamino]-4-oxobutanoate?
methyl 4-[2-[(4-methoxy-4-oxobutanoyl)amino]propylamino]-4-oxobutanoate has a molecular weight of 302.33 g/mol, XLogP of -0.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-methoxy-4-oxobutanoyl)amino]propylamino]-4-oxobutanoate is sourced from PubChem (CID 10266897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).