bis(2-methylbutan-2-yl) 2-aminopropanedioate

C13H25NO4 — CID 141226339

IUPACbis(2-methylbutan-2-yl) 2-aminopropanedioate
SMILESCCC(C)(C)OC(=O)C(N)C(=O)OC(C)(C)CC
InChIInChI=1S/C13H25NO4/c1-7-12(3,4)17-10(15)9(14)11(16)18-13(5,6)8-2/h9H,7-8,14H2,1-6H3
InChIKeyMWSSSCBZFLWAEW-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.78
Rot. Bonds6

About bis(2-methylbutan-2-yl) 2-aminopropanedioate

bis(2-methylbutan-2-yl) 2-aminopropanedioate (PubChem CID 141226339) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is bis(2-methylbutan-2-yl) 2-aminopropanedioate.

Molecular Properties

Compound Namebis(2-methylbutan-2-yl) 2-aminopropanedioate
PubChem CID141226339
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Namebis(2-methylbutan-2-yl) 2-aminopropanedioate
SMILESCCC(C)(C)OC(=O)C(N)C(=O)OC(C)(C)CC
InChIInChI=1S/C13H25NO4/c1-7-12(3,4)17-10(15)9(14)11(16)18-13(5,6)8-2/h9H,7-8,14H2,1-6H3
InChIKeyMWSSSCBZFLWAEW-UHFFFAOYSA-N
XLogP1.78
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.78
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

2-methylbutan-2-yl 2-chloropropanoate
CID 523714
2-methylbutan-2-yl (2S)-2-cyano-2-iodoacetate
CID 89201162
2-methylbutan-2-yl carbonochloridate
CID 15051328
methoxycarbonyl 2-methylbutan-2-yl carbonate
CID 170252146
2-(2-methylbutan-2-yloxycarbonyl)decanoic acid
CID 171781427
methyl (2S)-2-amino-3-(2-methylbutan-2-yloxycarbonylamino)propanoate
CID 131977674
2-methylbutan-2-yl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]peroxyacetate
CID 141485215
2-methylbutan-2-yl N-methyl-N-(2-methylbutan-2-yloxycarbonyl)carbamate
CID 67185287
bis(2-methylbutan-2-yl) 2-(2-methylbutan-2-ylperoxymethyl)butanedioate
CID 58846952
2-methylbutan-2-yl 2-ethyl-3,4,5,6-tetraoxohexanoate
CID 174625127
2-methylbutan-2-yl 2-methyl-3-(oxiran-2-yl)propanoate
CID 155484065
2-methylbutan-2-yl (2S)-2-amino-4-phenylbutanoate;hydrochloride
CID 162311017

Frequently Asked Questions

What is the IUPAC name of bis(2-methylbutan-2-yl) 2-aminopropanedioate?
The IUPAC name of bis(2-methylbutan-2-yl) 2-aminopropanedioate (CID 141226339) is bis(2-methylbutan-2-yl) 2-aminopropanedioate.
What is the SMILES notation for bis(2-methylbutan-2-yl) 2-aminopropanedioate?
The canonical SMILES for bis(2-methylbutan-2-yl) 2-aminopropanedioate is CCC(C)(C)OC(=O)C(N)C(=O)OC(C)(C)CC.
What is the InChIKey of bis(2-methylbutan-2-yl) 2-aminopropanedioate?
The InChIKey is MWSSSCBZFLWAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-7-12(3,4)17-10(15)9(14)11(16)18-13(5,6)8-2/h9H,7-8,14H2,1-6H3.
What are the key properties of bis(2-methylbutan-2-yl) 2-aminopropanedioate?
bis(2-methylbutan-2-yl) 2-aminopropanedioate has a molecular weight of 259.35 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylbutan-2-yl) 2-aminopropanedioate is sourced from PubChem (CID 141226339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).