tert-butyl 4-[[3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoate

C12H22N2O4 — CID 106707309

IUPACtert-butyl 4-[[3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoate
SMILESCNC(=O)CCNC(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)6-5-10(16)14-8-7-9(15)13-4/h5-8H2,1-4H3,(H,13,15)(H,14,16)
InChIKeyCPDJLRJLCRLMKT-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.36
Rot. Bonds6

About tert-butyl 4-[[3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoate

tert-butyl 4-[[3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoate (PubChem CID 106707309) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl 4-[[3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoate
PubChem CID106707309
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nametert-butyl 4-[[3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoate
SMILESCNC(=O)CCNC(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)6-5-10(16)14-8-7-9(15)13-4/h5-8H2,1-4H3,(H,13,15)(H,14,16)
InChIKeyCPDJLRJLCRLMKT-UHFFFAOYSA-N
XLogP0.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N'-[3-(methylamino)-3-oxopropyl]butanediamide
CID 10680195
tert-butyl 4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-4-oxobutanoate
CID 106707567
tert-butyl 4-(ethylamino)-4-oxobutanoate
CID 106706793
methyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate
CID 170452403
tert-butyl 3-(hexanoylamino)propanoate
CID 23084068
tert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate
CID 106707626
tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 106706933
tert-butyl 4-(2-cyclopentyloxyethylamino)-4-oxobutanoate
CID 106707456
tert-butyl 4-[2-[cyclopropyl(methyl)amino]ethylamino]-4-oxobutanoate
CID 106707401
tert-butyl 3-(2,2-dimethylpropanoylamino)propanoate
CID 79005634
tert-butyl 5-[[(Z)-4-(methylamino)-3-(methylideneamino)but-3-enyl]amino]-5-oxopentanoate
CID 129310317
tert-butyl N-[3-[2-(2,2-dimethylpropanoylamino)ethylamino]-3-oxopropyl]carbamate
CID 108537243

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[[3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoate (CID 106707309) is tert-butyl 4-[[3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[[3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[[3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoate is CNC(=O)CCNC(=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoate?
The InChIKey is CPDJLRJLCRLMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)6-5-10(16)14-8-7-9(15)13-4/h5-8H2,1-4H3,(H,13,15)(H,14,16).
What are the key properties of tert-butyl 4-[[3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoate?
tert-butyl 4-[[3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoate has a molecular weight of 258.32 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoate is sourced from PubChem (CID 106707309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).