tert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C14H25NO7 — CID 161137810

IUPACtert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)CC(=O)O.CC(C)(C)OC(=O)CC(N)=O
InChIInChI=1S/C7H13NO3.C7H12O4/c2*1-7(2,3)11-6(10)4-5(8)9/h4H2,1-3H3,(H2,8,9);4H2,1-3H3,(H,8,9)
InChIKeyUNAKLNVDEINZQQ-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.01
Rot. Bonds4

About tert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

tert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 161137810) has the molecular formula C14H25NO7 and a molecular weight of 319.35 g/mol. Its IUPAC name is tert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Nametert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID161137810
Molecular FormulaC14H25NO7
Molecular Weight319.35 g/mol
Exact Mass319.16
IUPAC Nametert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)CC(=O)O.CC(C)(C)OC(=O)CC(N)=O
InChIInChI=1S/C7H13NO3.C7H12O4/c2*1-7(2,3)11-6(10)4-5(8)9/h4H2,1-3H3,(H2,8,9);4H2,1-3H3,(H,8,9)
InChIKeyUNAKLNVDEINZQQ-UHFFFAOYSA-N
XLogP1.01
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

lithium;potassium;hydride;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174967926
tert-butyl 3-amino-3-hydroxyiminopropanoate
CID 76589802
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid
CID 54570374
tert-butyl 2-[(4-amino-4-oxobutyl)amino]acetate
CID 60864302
tert-butyl 3-amino-3-methyliminopropanoate;ethane
CID 142912028
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate
CID 106238269
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate
CID 11658375
tert-butyl 3-(carbamothioylamino)propanoate
CID 87529411
tert-butyl 2-(methylamino)acetate;2-(methylamino)acetic acid
CID 165001010

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of tert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 161137810) is tert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for tert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for tert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)CC(=O)O.CC(C)(C)OC(=O)CC(N)=O.
What is the InChIKey of tert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is UNAKLNVDEINZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3.C7H12O4/c2*1-7(2,3)11-6(10)4-5(8)9/h4H2,1-3H3,(H2,8,9);4H2,1-3H3,(H,8,9).
What are the key properties of tert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
tert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 319.35 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 161137810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).