methyl 2-(3,3-dimethylbutylamino)-4-oxopentanoate

C12H23NO3 — CID 58171891

IUPACmethyl 2-(3,3-dimethylbutylamino)-4-oxopentanoate
SMILESCOC(=O)C(CC(C)=O)NCCC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-9(14)8-10(11(15)16-5)13-7-6-12(2,3)4/h10,13H,6-8H2,1-5H3
InChIKeyHXRPQECLWJOUGY-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.53
Rot. Bonds6

About methyl 2-(3,3-dimethylbutylamino)-4-oxopentanoate

methyl 2-(3,3-dimethylbutylamino)-4-oxopentanoate (PubChem CID 58171891) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 2-(3,3-dimethylbutylamino)-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-(3,3-dimethylbutylamino)-4-oxopentanoate
PubChem CID58171891
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl 2-(3,3-dimethylbutylamino)-4-oxopentanoate
SMILESCOC(=O)C(CC(C)=O)NCCC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-9(14)8-10(11(15)16-5)13-7-6-12(2,3)4/h10,13H,6-8H2,1-5H3
InChIKeyHXRPQECLWJOUGY-UHFFFAOYSA-N
XLogP1.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3,3-dimethylbutylamino)hexanoate
CID 102673049
methyl (2S)-2-(3,3-dimethylbutylamino)propanoate
CID 54129426
methyl 2-acetyl-5,5-dimethylhexanoate
CID 18370318
methyl 2-[(3-methoxy-3-methylbutyl)amino]-4-methylpentanoate
CID 103033254
2-(2-aminoethylamino)-4-oxopentanoic acid
CID 59927928
methyl 2-[2-(dimethylamino)ethylamino]-4,4-dimethylpentanoate
CID 62950242
dimethyl 2-(3-trimethoxysilylpropylamino)butanedioate
CID 19598212
methyl 2-acetamido-3-(3,3-dimethylbutoxy)propanoate
CID 66233558
(3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid
CID 87886758
dimethyl 2-(butylamino)butanedioate
CID 19380122
3-(butylamino)-4-methoxy-4-oxobutanoic acid
CID 174535168
tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxopentanoate
CID 158511142

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3-dimethylbutylamino)-4-oxopentanoate?
The IUPAC name of methyl 2-(3,3-dimethylbutylamino)-4-oxopentanoate (CID 58171891) is methyl 2-(3,3-dimethylbutylamino)-4-oxopentanoate.
What is the SMILES notation for methyl 2-(3,3-dimethylbutylamino)-4-oxopentanoate?
The canonical SMILES for methyl 2-(3,3-dimethylbutylamino)-4-oxopentanoate is COC(=O)C(CC(C)=O)NCCC(C)(C)C.
What is the InChIKey of methyl 2-(3,3-dimethylbutylamino)-4-oxopentanoate?
The InChIKey is HXRPQECLWJOUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(14)8-10(11(15)16-5)13-7-6-12(2,3)4/h10,13H,6-8H2,1-5H3.
What are the key properties of methyl 2-(3,3-dimethylbutylamino)-4-oxopentanoate?
methyl 2-(3,3-dimethylbutylamino)-4-oxopentanoate has a molecular weight of 229.32 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3-dimethylbutylamino)-4-oxopentanoate is sourced from PubChem (CID 58171891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).