3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C13H24N2O6 — CID 118225036

IUPAC3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCCN(CC)C(=O)ON(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O6/c1-6-14(7-2)11(18)21-15(9-8-10(16)17)12(19)20-13(3,4)5/h6-9H2,1-5H3,(H,16,17)
InChIKeyNFKNNWSVXIFZNQ-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.09
Rot. Bonds5

About 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 118225036) has the molecular formula C13H24N2O6 and a molecular weight of 304.34 g/mol. Its IUPAC name is 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID118225036
Molecular FormulaC13H24N2O6
Molecular Weight304.34 g/mol
Exact Mass304.16
IUPAC Name3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCCN(CC)C(=O)ON(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O6/c1-6-14(7-2)11(18)21-15(9-8-10(16)17)12(19)20-13(3,4)5/h6-9H2,1-5H3,(H,16,17)
InChIKeyNFKNNWSVXIFZNQ-UHFFFAOYSA-N
XLogP2.09
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[3-(methylamino)-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] N,N-diethylcarbamate
CID 163604170
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 42656893
tert-butyl N-ethyl-N-[2-(methylamino)ethyl]carbamate
CID 89069873
tert-butyl N-ethyl-N-(3-oxopentyl)carbamate
CID 122518879
acetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate
CID 143752017
tert-butyl N-[2-(diethylamino)ethyl]-N-ethylcarbamate
CID 176669886
sodium;tert-butyl N-hydroxycarbamate;N,N-diethylcarbamoyl chloride;hydride;bis(methyl 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate);[(2-methylpropan-2-yl)oxycarbonylamino] N,N-diethylcarbamate;methyl prop-2-enoate
CID 159004434
tert-butyl N-(aminomethyl)-N-ethylcarbamate
CID 130382766
3-[[(2S)-5-(diethylamino)pentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 125462480
3-[2-(3-methyldiazirin-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 155021024
3-[ethoxycarbonyl(ethyl)amino]propanoic acid
CID 22758760

Frequently Asked Questions

What is the IUPAC name of 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 118225036) is 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CCN(CC)C(=O)ON(CCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is NFKNNWSVXIFZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O6/c1-6-14(7-2)11(18)21-15(9-8-10(16)17)12(19)20-13(3,4)5/h6-9H2,1-5H3,(H,16,17).
What are the key properties of 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 304.34 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 118225036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).