ditert-butyl 2-acetamidopropanedioate

C13H23NO5 — CID 11065617

IUPACditert-butyl 2-acetamidopropanedioate
SMILESCC(=O)NC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5/c1-8(15)14-9(10(16)18-12(2,3)4)11(17)19-13(5,6)7/h9H,1-7H3,(H,14,15)
InChIKeyPQFRPIIWYQSHFM-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.17
Rot. Bonds3

About ditert-butyl 2-acetamidopropanedioate

ditert-butyl 2-acetamidopropanedioate (PubChem CID 11065617) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is ditert-butyl 2-acetamidopropanedioate.

Molecular Properties

Compound Nameditert-butyl 2-acetamidopropanedioate
PubChem CID11065617
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Nameditert-butyl 2-acetamidopropanedioate
SMILESCC(=O)NC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5/c1-8(15)14-9(10(16)18-12(2,3)4)11(17)19-13(5,6)7/h9H,1-7H3,(H,14,15)
InChIKeyPQFRPIIWYQSHFM-UHFFFAOYSA-N
XLogP1.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.17
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

tert-butyl 2-(hydroxyamino)-3-oxobutanoate
CID 141069698
tert-butyl 2-acetamidobutanoate
CID 14390034
tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 58786092
ditert-butyl methyl methanetricarboxylate
CID 45278404
[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamic acid
CID 140986118
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
ditert-butyl 2-[(3-oxo-3-phenylpropanoyl)amino]propanedioate
CID 139641956
tert-butyl N-[2-acetamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 130120378
1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
CID 13042474
tert-butyl (2S)-2-(2-methylpropanoylamino)propanoate
CID 58591694
tert-butyl (2R)-2-(2,2-dimethylpropanoylamino)propanoate
CID 81004146
tert-butyl 2-(2-methylpropanoylamino)propanoate
CID 76825480

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-acetamidopropanedioate?
The IUPAC name of ditert-butyl 2-acetamidopropanedioate (CID 11065617) is ditert-butyl 2-acetamidopropanedioate.
What is the SMILES notation for ditert-butyl 2-acetamidopropanedioate?
The canonical SMILES for ditert-butyl 2-acetamidopropanedioate is CC(=O)NC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-acetamidopropanedioate?
The InChIKey is PQFRPIIWYQSHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-8(15)14-9(10(16)18-12(2,3)4)11(17)19-13(5,6)7/h9H,1-7H3,(H,14,15).
What are the key properties of ditert-butyl 2-acetamidopropanedioate?
ditert-butyl 2-acetamidopropanedioate has a molecular weight of 273.33 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-acetamidopropanedioate is sourced from PubChem (CID 11065617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).