ethyl 3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]butanoate

C15H28N2O4 — CID 116537910

IUPACethyl 3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]butanoate
SMILESCCCN(CC(=O)NC)C(=O)C(C(=O)OCC)C(C)(C)C
InChIInChI=1S/C15H28N2O4/c1-7-9-17(10-11(18)16-6)13(19)12(15(3,4)5)14(20)21-8-2/h12H,7-10H2,1-6H3,(H,16,18)
InChIKeyWPSHDZLDVQNYGI-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.20
Rot. Bonds7

About ethyl 3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]butanoate

ethyl 3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]butanoate (PubChem CID 116537910) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]butanoate
PubChem CID116537910
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Nameethyl 3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]butanoate
SMILESCCCN(CC(=O)NC)C(=O)C(C(=O)OCC)C(C)(C)C
InChIInChI=1S/C15H28N2O4/c1-7-9-17(10-11(18)16-6)13(19)12(15(3,4)5)14(20)21-8-2/h12H,7-10H2,1-6H3,(H,16,18)
InChIKeyWPSHDZLDVQNYGI-UHFFFAOYSA-N
XLogP1.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-methyl-N-[2-(methylamino)-2-oxoethyl]-N-propylbutanamide
CID 61157628
2-amino-4-methoxy-N-[2-(methylamino)-2-oxoethyl]-N-propylbutanamide
CID 62473775
2-methyl-2-(methylamino)-N-[2-(methylamino)-2-oxoethyl]-N-propylpropanamide
CID 62848178
3-chloro-2-methyl-N-[2-(methylamino)-2-oxoethyl]-N-propylpropanamide
CID 62727427
2-[(2-bromoacetyl)-propylamino]-N-methylacetamide
CID 63680296
ethyl 2-[ethyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116537733
(2S)-2-amino-N-ethyl-3,3-dimethyl-N-[2-(methylamino)-2-oxoethyl]butanamide
CID 61156283
2,2,3,3-tetrafluoro-N-[2-(methylamino)-2-oxoethyl]-N-propylpropanamide
CID 103733151
2-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylpentanamide
CID 76925117
ethyl 2-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116537917
4-[[2-(methylamino)-2-oxoethyl]-propylamino]-4-oxobutanoic acid
CID 61041902
ethyl 2-[2-methoxyethyl(prop-2-enyl)carbamoyl]-3,3-dimethylbutanoate
CID 103339953

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]butanoate (CID 116537910) is ethyl 3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]butanoate is CCCN(CC(=O)NC)C(=O)C(C(=O)OCC)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]butanoate?
The InChIKey is WPSHDZLDVQNYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-7-9-17(10-11(18)16-6)13(19)12(15(3,4)5)14(20)21-8-2/h12H,7-10H2,1-6H3,(H,16,18).
What are the key properties of ethyl 3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]butanoate?
ethyl 3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]butanoate has a molecular weight of 300.40 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]butanoate is sourced from PubChem (CID 116537910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).