methyl 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoate

C13H22N2O4 — CID 129120073

IUPACmethyl 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoate
SMILESC=CC(=O)NCC(=O)NC(C)(C)C(C)(C)C(=O)OC
InChIInChI=1S/C13H22N2O4/c1-7-9(16)14-8-10(17)15-13(4,5)12(2,3)11(18)19-6/h7H,1,8H2,2-6H3,(H,14,16)(H,15,17)
InChIKeyIOIONUBSFZMGGM-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.38
Rot. Bonds6

About methyl 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoate

methyl 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoate (PubChem CID 129120073) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoate
PubChem CID129120073
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Namemethyl 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoate
SMILESC=CC(=O)NCC(=O)NC(C)(C)C(C)(C)C(=O)OC
InChIInChI=1S/C13H22N2O4/c1-7-9(16)14-8-10(17)15-13(4,5)12(2,3)11(18)19-6/h7H,1,8H2,2-6H3,(H,14,16)(H,15,17)
InChIKeyIOIONUBSFZMGGM-UHFFFAOYSA-N
XLogP0.38
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,2-Dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] 2-methylpropanoate
CID 88854709
[2,2-Dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] acetate
CID 88855034
2,2,3-Trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
CID 129120074
(3S)-2,2-dimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
CID 129120104
[2,2-Dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] formate
CID 134254854
Methyl 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoate
CID 134339664
Methyl 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoate
CID 134339741
Sodium 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoate
CID 141753044
2,2,3-Trimethyl-3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
CID 65265095
3-[[2-[Bis(prop-2-enyl)amino]-2-oxoethyl]amino]-2,2,3-trimethylbutanoic acid
CID 65265337
2,2,3-Trimethyl-3-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid
CID 65265634
2,2,3-Trimethyl-3-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid
CID 79278606

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoate?
The IUPAC name of methyl 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoate (CID 129120073) is methyl 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoate.
What is the SMILES notation for methyl 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoate?
The canonical SMILES for methyl 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoate is C=CC(=O)NCC(=O)NC(C)(C)C(C)(C)C(=O)OC.
What is the InChIKey of methyl 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoate?
The InChIKey is IOIONUBSFZMGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-7-9(16)14-8-10(17)15-13(4,5)12(2,3)11(18)19-6/h7H,1,8H2,2-6H3,(H,14,16)(H,15,17).
What are the key properties of methyl 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoate?
methyl 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoate has a molecular weight of 270.33 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoate is sourced from PubChem (CID 129120073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).