methyl 2-oxo-2-(3-oxobutan-2-ylamino)acetate

C7H11NO4 — CID 54325209

IUPACmethyl 2-oxo-2-(3-oxobutan-2-ylamino)acetate
SMILESCOC(=O)C(=O)NC(C)C(C)=O
InChIInChI=1S/C7H11NO4/c1-4(5(2)9)8-6(10)7(11)12-3/h4H,1-3H3,(H,8,10)
InChIKeySUKQUFYZNATWOP-UHFFFAOYSA-N
MW173.17 g/mol
LogP-0.75
Rot. Bonds2

About methyl 2-oxo-2-(3-oxobutan-2-ylamino)acetate

methyl 2-oxo-2-(3-oxobutan-2-ylamino)acetate (PubChem CID 54325209) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is methyl 2-oxo-2-(3-oxobutan-2-ylamino)acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-(3-oxobutan-2-ylamino)acetate
PubChem CID54325209
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Namemethyl 2-oxo-2-(3-oxobutan-2-ylamino)acetate
SMILESCOC(=O)C(=O)NC(C)C(C)=O
InChIInChI=1S/C7H11NO4/c1-4(5(2)9)8-6(10)7(11)12-3/h4H,1-3H3,(H,8,10)
InChIKeySUKQUFYZNATWOP-UHFFFAOYSA-N
XLogP-0.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 15726645
2-methyl-N-[(2R)-3-oxobutan-2-yl]propanamide
CID 90262242
methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate
CID 167666613
N-(3-oxobutan-2-yl)propanamide
CID 22943760
methyl 2-(hexan-3-ylamino)-2-oxoacetate
CID 112617114
dimethyl oxalate
CID 11120
3-methyl-N-[(2S)-3-oxobutan-2-yl]butanamide
CID 90264855
propan-2-yl (2R)-2-acetamidopropanoate
CID 165357542
methyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate
CID 167554716
propan-2-yl N-[(2S)-3-methyl-1-oxo-1-(3-oxobutan-2-ylamino)butan-2-yl]carbamate
CID 11108476
methyl 2-oxo-2-[1-(1,3-thiazol-2-yl)ethylamino]acetate
CID 112617326
methyl 2-(2-acetylhydrazinyl)-2-oxoacetate
CID 88919258

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-(3-oxobutan-2-ylamino)acetate?
The IUPAC name of methyl 2-oxo-2-(3-oxobutan-2-ylamino)acetate (CID 54325209) is methyl 2-oxo-2-(3-oxobutan-2-ylamino)acetate.
What is the SMILES notation for methyl 2-oxo-2-(3-oxobutan-2-ylamino)acetate?
The canonical SMILES for methyl 2-oxo-2-(3-oxobutan-2-ylamino)acetate is COC(=O)C(=O)NC(C)C(C)=O.
What is the InChIKey of methyl 2-oxo-2-(3-oxobutan-2-ylamino)acetate?
The InChIKey is SUKQUFYZNATWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-4(5(2)9)8-6(10)7(11)12-3/h4H,1-3H3,(H,8,10).
What are the key properties of methyl 2-oxo-2-(3-oxobutan-2-ylamino)acetate?
methyl 2-oxo-2-(3-oxobutan-2-ylamino)acetate has a molecular weight of 173.17 g/mol, XLogP of -0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-(3-oxobutan-2-ylamino)acetate is sourced from PubChem (CID 54325209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).