3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate

C12H23NO4 — CID 142841026

IUPAC3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate
SMILESCOC(=O)C(N)(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-8(2)7-12(13,9(14)16-6)10(15)17-11(3,4)5/h8H,7,13H2,1-6H3
InChIKeyQLOARUFQIIDZPG-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.24
Rot. Bonds4

About 3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate

3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate (PubChem CID 142841026) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate
PubChem CID142841026
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate
SMILESCOC(=O)C(N)(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-8(2)7-12(13,9(14)16-6)10(15)17-11(3,4)5/h8H,7,13H2,1-6H3
InChIKeyQLOARUFQIIDZPG-UHFFFAOYSA-N
XLogP1.24
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate
CID 86644353
methyl 2-amino-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868075
tert-butyl 2,5-diamino-4,4-difluoro-2-(2-methylpropyl)-3-oxopentanoate
CID 57285169
tert-butyl 2,2,4-trimethylpentanoate
CID 91303202
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(3,3-difluoroprop-2-enyl)propanedioate
CID 118278395
tert-butyl 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 88590008
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate
CID 175471654
ditert-butyl 2-amino-2-[[[2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropyl]disulfanyl]methyl]propanedioate
CID 165146605
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
dimethyl 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 20792103
tert-butyl (2R)-2-aminooxy-2-(methoxymethyl)-4-methylpentanoate
CID 125458752
methyl 2-acetyloxy-2,4-dimethylpentanoate
CID 166684864

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate (CID 142841026) is 3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate is COC(=O)C(N)(CC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate?
The InChIKey is QLOARUFQIIDZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-8(2)7-12(13,9(14)16-6)10(15)17-11(3,4)5/h8H,7,13H2,1-6H3.
What are the key properties of 3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate?
3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate has a molecular weight of 245.32 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate is sourced from PubChem (CID 142841026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).