tert-butyl 3,4-diamino-3-methyl-4-oxobutanoate

C9H18N2O3 — CID 56999618

IUPACtert-butyl 3,4-diamino-3-methyl-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(C)(N)C(N)=O
InChIInChI=1S/C9H18N2O3/c1-8(2,3)14-6(12)5-9(4,11)7(10)13/h5,11H2,1-4H3,(H2,10,13)
InChIKeyNOFHGLNTDFJGCM-UHFFFAOYSA-N
MW202.25 g/mol
LogP-0.08
Rot. Bonds3

About tert-butyl 3,4-diamino-3-methyl-4-oxobutanoate

tert-butyl 3,4-diamino-3-methyl-4-oxobutanoate (PubChem CID 56999618) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is tert-butyl 3,4-diamino-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 3,4-diamino-3-methyl-4-oxobutanoate
PubChem CID56999618
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Nametert-butyl 3,4-diamino-3-methyl-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(C)(N)C(N)=O
InChIInChI=1S/C9H18N2O3/c1-8(2,3)14-6(12)5-9(4,11)7(10)13/h5,11H2,1-4H3,(H2,10,13)
InChIKeyNOFHGLNTDFJGCM-UHFFFAOYSA-N
XLogP-0.08
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 156619683
tert-butyl 4-amino-3,3-dimethyl-4-sulfanylidenebutanoate
CID 159433945
tert-butyl 3,3-dimethylbutanoate;methane
CID 161060184
4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate
CID 54473599
tert-butyl 2-aminoacetate;ethane
CID 143116857
tert-butyl 4-hydrazinyl-3,3-dimethylbutanoate
CID 87168072
3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 15631255
2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 91245565
tert-butyl 3-(tert-butylamino)-3-methylbutanoate
CID 173368452
2-(15N)azanyl-2-methylbutanamide
CID 10844374
[(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate
CID 174658877
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4-diamino-3-methyl-4-oxobutanoate?
The IUPAC name of tert-butyl 3,4-diamino-3-methyl-4-oxobutanoate (CID 56999618) is tert-butyl 3,4-diamino-3-methyl-4-oxobutanoate.
What is the SMILES notation for tert-butyl 3,4-diamino-3-methyl-4-oxobutanoate?
The canonical SMILES for tert-butyl 3,4-diamino-3-methyl-4-oxobutanoate is CC(C)(C)OC(=O)CC(C)(N)C(N)=O.
What is the InChIKey of tert-butyl 3,4-diamino-3-methyl-4-oxobutanoate?
The InChIKey is NOFHGLNTDFJGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-8(2,3)14-6(12)5-9(4,11)7(10)13/h5,11H2,1-4H3,(H2,10,13).
What are the key properties of tert-butyl 3,4-diamino-3-methyl-4-oxobutanoate?
tert-butyl 3,4-diamino-3-methyl-4-oxobutanoate has a molecular weight of 202.25 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4-diamino-3-methyl-4-oxobutanoate is sourced from PubChem (CID 56999618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).