ethyl 2-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-oxopropanoate

C11H21N3O4 — CID 114167338

IUPACethyl 2-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)NCC(C)(C)C(=O)NC
InChIInChI=1S/C11H21N3O4/c1-5-18-9(16)7(12)8(15)14-6-11(2,3)10(17)13-4/h7H,5-6,12H2,1-4H3,(H,13,17)(H,14,15)
InChIKeyJKVWHEFCKDFCCG-UHFFFAOYSA-N
MW259.31 g/mol
LogP-1.23
Rot. Bonds6

About ethyl 2-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-oxopropanoate

ethyl 2-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-oxopropanoate (PubChem CID 114167338) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 2-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-oxopropanoate
PubChem CID114167338
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Nameethyl 2-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)NCC(C)(C)C(=O)NC
InChIInChI=1S/C11H21N3O4/c1-5-18-9(16)7(12)8(15)14-6-11(2,3)10(17)13-4/h7H,5-6,12H2,1-4H3,(H,13,17)(H,14,15)
InChIKeyJKVWHEFCKDFCCG-UHFFFAOYSA-N
XLogP-1.23
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminopropanoylamino)-N,2,2-trimethylpropanamide
CID 103950826
ethyl 2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]acetate
CID 113278352
2-(aminomethyl)-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]pentanamide
CID 114167201
ethyl 2-amino-3-[(2,2-difluoro-3-hydroxypropyl)amino]-3-oxopropanoate
CID 106176979
ethyl 2-amino-3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-3-oxopropanoate
CID 106148353
3-[[2-amino-2-(4-methylphenyl)acetyl]amino]-N,2,2-trimethylpropanamide
CID 106313002
ethyl 2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]acetate
CID 103096935
ethyl 2-amino-3-(3-methylpentan-3-ylamino)-3-oxopropanoate
CID 106328522
N,2,2-trimethyl-3-(propylcarbamoylamino)propanamide
CID 103822806
3-(diethylcarbamoylamino)-N,2,2-trimethylpropanamide
CID 103824126
3-(tert-butylcarbamoylamino)-N,2,2-trimethylpropanamide
CID 103822805
3-(2-chloropropanoylcarbamoylamino)-N,2,2-trimethylpropanamide
CID 106279493

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 2-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-oxopropanoate (CID 114167338) is ethyl 2-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-oxopropanoate is CCOC(=O)C(N)C(=O)NCC(C)(C)C(=O)NC.
What is the InChIKey of ethyl 2-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-oxopropanoate?
The InChIKey is JKVWHEFCKDFCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-5-18-9(16)7(12)8(15)14-6-11(2,3)10(17)13-4/h7H,5-6,12H2,1-4H3,(H,13,17)(H,14,15).
What are the key properties of ethyl 2-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-oxopropanoate?
ethyl 2-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-oxopropanoate has a molecular weight of 259.31 g/mol, XLogP of -1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-oxopropanoate is sourced from PubChem (CID 114167338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).