ditert-butyl 4-amino-4-methylpent-2-ynedioate

C14H23NO4 — CID 91256516

IUPACditert-butyl 4-amino-4-methylpent-2-ynedioate
SMILESCC(C)(C)OC(=O)C#CC(C)(N)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-12(2,3)18-10(16)8-9-14(7,15)11(17)19-13(4,5)6/h15H2,1-7H3
InChIKeyDXPXGEJSRFXGCG-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.39
Rot. Bonds1

About ditert-butyl 4-amino-4-methylpent-2-ynedioate

ditert-butyl 4-amino-4-methylpent-2-ynedioate (PubChem CID 91256516) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is ditert-butyl 4-amino-4-methylpent-2-ynedioate.

Molecular Properties

Compound Nameditert-butyl 4-amino-4-methylpent-2-ynedioate
PubChem CID91256516
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nameditert-butyl 4-amino-4-methylpent-2-ynedioate
SMILESCC(C)(C)OC(=O)C#CC(C)(N)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-12(2,3)18-10(16)8-9-14(7,15)11(17)19-13(4,5)6/h15H2,1-7H3
InChIKeyDXPXGEJSRFXGCG-UHFFFAOYSA-N
XLogP1.39
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl but-2-ynedioate
CID 545317
tert-butyl 4,4-dimethylpent-2-ynoate
CID 12840210
tert-butyl (2R)-2-amino-2-hydroxypropanoate
CID 88686968
tert-butyl 4-cyclopropyl-4-methylpent-2-ynoate
CID 165462615
tert-butyl (2R)-2-amino-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 166066417
tert-butyl 2-amino-2-methylbutanoate
CID 57065148
2-aminopropan-2-yl 2-amino-2-methylpropanoate
CID 163435102
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-amino-3,3,3-trifluoro-2-methylpropanoate;hydrochloride
CID 134690891
(2-methylpropan-2-yl)oxycarbonyl 2-amino-2-methylbut-3-ynoate
CID 174425463
tert-butyl (2S)-2-amino-2-methyl-3-(methylamino)-3-oxopropanoate
CID 57038729
tert-butyl 2-amino-2,2-diethoxyacetate
CID 87520437

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-amino-4-methylpent-2-ynedioate?
The IUPAC name of ditert-butyl 4-amino-4-methylpent-2-ynedioate (CID 91256516) is ditert-butyl 4-amino-4-methylpent-2-ynedioate.
What is the SMILES notation for ditert-butyl 4-amino-4-methylpent-2-ynedioate?
The canonical SMILES for ditert-butyl 4-amino-4-methylpent-2-ynedioate is CC(C)(C)OC(=O)C#CC(C)(N)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 4-amino-4-methylpent-2-ynedioate?
The InChIKey is DXPXGEJSRFXGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-12(2,3)18-10(16)8-9-14(7,15)11(17)19-13(4,5)6/h15H2,1-7H3.
What are the key properties of ditert-butyl 4-amino-4-methylpent-2-ynedioate?
ditert-butyl 4-amino-4-methylpent-2-ynedioate has a molecular weight of 269.34 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-amino-4-methylpent-2-ynedioate is sourced from PubChem (CID 91256516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).