methyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate

C9H16N2O4 — CID 170452403

IUPACmethyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate
SMILESCNC(=O)CCC(=O)NCCC(=O)OC
InChIInChI=1S/C9H16N2O4/c1-10-7(12)3-4-8(13)11-6-5-9(14)15-2/h3-6H2,1-2H3,(H,10,12)(H,11,13)
InChIKeyRGNZJJOXZWSGKD-UHFFFAOYSA-N
MW216.24 g/mol
LogP-0.81
Rot. Bonds6

About methyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate

methyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate (PubChem CID 170452403) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate
PubChem CID170452403
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Namemethyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate
SMILESCNC(=O)CCC(=O)NCCC(=O)OC
InChIInChI=1S/C9H16N2O4/c1-10-7(12)3-4-8(13)11-6-5-9(14)15-2/h3-6H2,1-2H3,(H,10,12)(H,11,13)
InChIKeyRGNZJJOXZWSGKD-UHFFFAOYSA-N
XLogP-0.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N'-[3-(methylamino)-3-oxopropyl]butanediamide
CID 10680195
N-methylmethanamine;bis(methyl 4-(methylamino)-4-oxobutanoate)
CID 90688519
methyl 3-(3-acetamidopropanoylamino)propanoate
CID 60637138
methyl 4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoate
CID 108808749
methyl 3-(3-oxobutanoylamino)propanoate
CID 61249216
methyl 3-[(2-methoxyacetyl)amino]propanoate
CID 60637209
methyl 3-[(2-sulfanylacetyl)amino]propanoate
CID 87900240
methyl 3-[(2-aminoacetyl)amino]propanoate
CID 60672581
methyl 3-(3-methylsulfonylpropanoylamino)propanoate
CID 55029430
tert-butyl 4-[[3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoate
CID 106707309
methyl 4-[[3-(butylamino)-3-oxopropyl]amino]-4-oxobutanoate
CID 159597212
methyl 3-[[2-(butanoylamino)acetyl]amino]propanoate
CID 60521395

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate (CID 170452403) is methyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate is CNC(=O)CCC(=O)NCCC(=O)OC.
What is the InChIKey of methyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate?
The InChIKey is RGNZJJOXZWSGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-10-7(12)3-4-8(13)11-6-5-9(14)15-2/h3-6H2,1-2H3,(H,10,12)(H,11,13).
What are the key properties of methyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate?
methyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate has a molecular weight of 216.24 g/mol, XLogP of -0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate is sourced from PubChem (CID 170452403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).