[2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] formate

C13H22N2O4 — CID 134254854

IUPAC[2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] formate
SMILESC=CC(=O)NC(C)(C)C(=O)NCC(C)(C)COC=O
InChIInChI=1S/C13H22N2O4/c1-6-10(17)15-13(4,5)11(18)14-7-12(2,3)8-19-9-16/h6,9H,1,7-8H2,2-5H3,(H,14,18)(H,15,17)
InChIKeyZSNUPYBCOLLWJB-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.38
Rot. Bonds8

About [2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] formate

[2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] formate (PubChem CID 134254854) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is [2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] formate.

Molecular Properties

Compound Name[2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] formate
PubChem CID134254854
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name[2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] formate
SMILESC=CC(=O)NC(C)(C)C(=O)NCC(C)(C)COC=O
InChIInChI=1S/C13H22N2O4/c1-6-10(17)15-13(4,5)11(18)14-7-12(2,3)8-19-9-16/h6,9H,1,7-8H2,2-5H3,(H,14,18)(H,15,17)
InChIKeyZSNUPYBCOLLWJB-UHFFFAOYSA-N
XLogP0.38
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,2-Dimethoxyethylcarbamoyl)-1-methylethyl]acrylamide
CID 21182208
[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
[3-[[2-(Buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] formate
CID 118518959
Methyl 2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetate
CID 123509499
Methyl 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoate
CID 129120073
Methyl 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoate
CID 134339741
2-methyl-N-(3-oxopropyl)-2-(prop-2-enoylamino)propanamide
CID 170637320

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] formate?
The IUPAC name of [2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] formate (CID 134254854) is [2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] formate.
What is the SMILES notation for [2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] formate?
The canonical SMILES for [2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] formate is C=CC(=O)NC(C)(C)C(=O)NCC(C)(C)COC=O.
What is the InChIKey of [2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] formate?
The InChIKey is ZSNUPYBCOLLWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-6-10(17)15-13(4,5)11(18)14-7-12(2,3)8-19-9-16/h6,9H,1,7-8H2,2-5H3,(H,14,18)(H,15,17).
What are the key properties of [2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] formate?
[2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] formate has a molecular weight of 270.33 g/mol, XLogP of 0.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] formate is sourced from PubChem (CID 134254854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).