methyl 3-(methylamino)-4-oxo-4-(2-oxopropylamino)butanoate

C9H16N2O4 — CID 59082677

IUPACmethyl 3-(methylamino)-4-oxo-4-(2-oxopropylamino)butanoate
SMILESCNC(CC(=O)OC)C(=O)NCC(C)=O
InChIInChI=1S/C9H16N2O4/c1-6(12)5-11-9(14)7(10-2)4-8(13)15-3/h7,10H,4-5H2,1-3H3,(H,11,14)
InChIKeyCLGFQBZXHSPWBF-UHFFFAOYSA-N
MW216.24 g/mol
LogP-1.16
Rot. Bonds6

About methyl 3-(methylamino)-4-oxo-4-(2-oxopropylamino)butanoate

methyl 3-(methylamino)-4-oxo-4-(2-oxopropylamino)butanoate (PubChem CID 59082677) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl 3-(methylamino)-4-oxo-4-(2-oxopropylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-(methylamino)-4-oxo-4-(2-oxopropylamino)butanoate
PubChem CID59082677
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Namemethyl 3-(methylamino)-4-oxo-4-(2-oxopropylamino)butanoate
SMILESCNC(CC(=O)OC)C(=O)NCC(C)=O
InChIInChI=1S/C9H16N2O4/c1-6(12)5-11-9(14)7(10-2)4-8(13)15-3/h7,10H,4-5H2,1-3H3,(H,11,14)
InChIKeyCLGFQBZXHSPWBF-UHFFFAOYSA-N
XLogP-1.16
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(methylamino)-4-oxo-4-(2-oxopropylamino)butanoate?
The IUPAC name of methyl 3-(methylamino)-4-oxo-4-(2-oxopropylamino)butanoate (CID 59082677) is methyl 3-(methylamino)-4-oxo-4-(2-oxopropylamino)butanoate.
What is the SMILES notation for methyl 3-(methylamino)-4-oxo-4-(2-oxopropylamino)butanoate?
The canonical SMILES for methyl 3-(methylamino)-4-oxo-4-(2-oxopropylamino)butanoate is CNC(CC(=O)OC)C(=O)NCC(C)=O.
What is the InChIKey of methyl 3-(methylamino)-4-oxo-4-(2-oxopropylamino)butanoate?
The InChIKey is CLGFQBZXHSPWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-6(12)5-11-9(14)7(10-2)4-8(13)15-3/h7,10H,4-5H2,1-3H3,(H,11,14).
What are the key properties of methyl 3-(methylamino)-4-oxo-4-(2-oxopropylamino)butanoate?
methyl 3-(methylamino)-4-oxo-4-(2-oxopropylamino)butanoate has a molecular weight of 216.24 g/mol, XLogP of -1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methylamino)-4-oxo-4-(2-oxopropylamino)butanoate is sourced from PubChem (CID 59082677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).