methyl 2-(2-methylbut-3-yn-2-ylamino)-2-oxoacetate

C8H11NO3 — CID 112617293

IUPACmethyl 2-(2-methylbut-3-yn-2-ylamino)-2-oxoacetate
SMILESC#CC(C)(C)NC(=O)C(=O)OC
InChIInChI=1S/C8H11NO3/c1-5-8(2,3)9-6(10)7(11)12-4/h1H,2-4H3,(H,9,10)
InChIKeyHPSGAFMCMBYKPV-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.31
Rot. Bonds1

About methyl 2-(2-methylbut-3-yn-2-ylamino)-2-oxoacetate

methyl 2-(2-methylbut-3-yn-2-ylamino)-2-oxoacetate (PubChem CID 112617293) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is methyl 2-(2-methylbut-3-yn-2-ylamino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(2-methylbut-3-yn-2-ylamino)-2-oxoacetate
PubChem CID112617293
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Namemethyl 2-(2-methylbut-3-yn-2-ylamino)-2-oxoacetate
SMILESC#CC(C)(C)NC(=O)C(=O)OC
InChIInChI=1S/C8H11NO3/c1-5-8(2,3)9-6(10)7(11)12-4/h1H,2-4H3,(H,9,10)
InChIKeyHPSGAFMCMBYKPV-UHFFFAOYSA-N
XLogP-0.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-4-(2-methylbut-3-yn-2-ylamino)-4-oxobut-2-enoic acid
CID 77014818
methyl 2-(3-methylpentan-3-ylamino)-2-oxoacetate
CID 106330975
3-amino-3-methyl-N-(2-methylbut-3-yn-2-yl)butanamide
CID 64677680
1,3-bis(2-methylbut-3-yn-2-yl)-1-[2-methylbut-3-yn-2-yl(2-methylbut-3-yn-2-ylcarbamoyl)amino]urea
CID 57149147
3-amino-2,2-dimethyl-N-(2-methylbut-3-yn-2-yl)propanamide
CID 115426741
2-methyl-3-(2-methylbut-3-yn-2-ylamino)-3-oxopropanoic acid
CID 114898512
N-(2-methylbut-3-yn-2-yl)adamantane-2-carboxamide
CID 78962991
N-(2-methylbut-3-yn-2-yl)piperidine-1-carboxamide
CID 79155210
3,3-dimethyl-2-(2-methylbut-3-yn-2-ylcarbamoyl)butanoic acid
CID 116537205
N-(2-methylbut-3-yn-2-yl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 103761827
(2S)-2-amino-N-(2-methylbut-3-yn-2-yl)butanamide
CID 79023372
dimethyl oxalate
CID 11120

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylbut-3-yn-2-ylamino)-2-oxoacetate?
The IUPAC name of methyl 2-(2-methylbut-3-yn-2-ylamino)-2-oxoacetate (CID 112617293) is methyl 2-(2-methylbut-3-yn-2-ylamino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(2-methylbut-3-yn-2-ylamino)-2-oxoacetate?
The canonical SMILES for methyl 2-(2-methylbut-3-yn-2-ylamino)-2-oxoacetate is C#CC(C)(C)NC(=O)C(=O)OC.
What is the InChIKey of methyl 2-(2-methylbut-3-yn-2-ylamino)-2-oxoacetate?
The InChIKey is HPSGAFMCMBYKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-5-8(2,3)9-6(10)7(11)12-4/h1H,2-4H3,(H,9,10).
What are the key properties of methyl 2-(2-methylbut-3-yn-2-ylamino)-2-oxoacetate?
methyl 2-(2-methylbut-3-yn-2-ylamino)-2-oxoacetate has a molecular weight of 169.18 g/mol, XLogP of -0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylbut-3-yn-2-ylamino)-2-oxoacetate is sourced from PubChem (CID 112617293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).