4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate

C9H18N2O4 — CID 54473599

IUPAC4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate
SMILESCOC(=O)C(N)(N)CC(=O)OC(C)(C)C
InChIInChI=1S/C9H18N2O4/c1-8(2,3)15-6(12)5-9(10,11)7(13)14-4/h5,10-11H2,1-4H3
InChIKeyXJZVPYVVGJEAJG-UHFFFAOYSA-N
MW218.25 g/mol
LogP-0.50
Rot. Bonds3

About 4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate

4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate (PubChem CID 54473599) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate
PubChem CID54473599
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate
SMILESCOC(=O)C(N)(N)CC(=O)OC(C)(C)C
InChIInChI=1S/C9H18N2O4/c1-8(2,3)15-6(12)5-9(10,11)7(13)14-4/h5,10-11H2,1-4H3
InChIKeyXJZVPYVVGJEAJG-UHFFFAOYSA-N
XLogP-0.50
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditert-butyl 2-(2-aminoethyl)-2-methylbutanedioate;hydrochloride
CID 158367193
tert-butyl 3,4-diamino-3-methyl-4-oxobutanoate
CID 56999618
1-O-tert-butyl 2-O,2-O-dimethyl 4-bromopent-4-ene-1,2,2-tricarboxylate
CID 11122076
(2R)-2-amino-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 156619683
1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate
CID 91491713
tert-butyl 3,3-dimethylbutanoate;methane
CID 161060184
tert-butyl 3-(tert-butylamino)-3-methylbutanoate
CID 173368452
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate
CID 86644353
tert-butyl 4-hydrazinyl-3,3-dimethylbutanoate
CID 87168072
(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid
CID 159806764
tert-butyl 4-amino-3,3-dimethyl-4-sulfanylidenebutanoate
CID 159433945
4-O-tert-butyl 1-O,1-O-dimethyl 2-amino-1-hydroxybutane-1,1,4-tricarboxylate
CID 86751149

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate (CID 54473599) is 4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate is COC(=O)C(N)(N)CC(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate?
The InChIKey is XJZVPYVVGJEAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-8(2,3)15-6(12)5-9(10,11)7(13)14-4/h5,10-11H2,1-4H3.
What are the key properties of 4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate?
4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate has a molecular weight of 218.25 g/mol, XLogP of -0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate is sourced from PubChem (CID 54473599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).