[3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] formate

C14H24N2O3 — CID 118518959

IUPAC[3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] formate
SMILESC=CC(=C)NC(C)(C)C(=O)NCC(C)(C)COC=O
InChIInChI=1S/C14H24N2O3/c1-7-11(2)16-14(5,6)12(18)15-8-13(3,4)9-19-10-17/h7,10,16H,1-2,8-9H2,3-6H3,(H,15,18)
InChIKeyTWNLKBRFPWBEIB-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.37
Rot. Bonds9

About [3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] formate

[3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] formate (PubChem CID 118518959) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is [3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] formate.

Molecular Properties

Compound Name[3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] formate
PubChem CID118518959
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name[3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] formate
SMILESC=CC(=C)NC(C)(C)C(=O)NCC(C)(C)COC=O
InChIInChI=1S/C14H24N2O3/c1-7-11(2)16-14(5,6)12(18)15-8-13(3,4)9-19-10-17/h7,10,16H,1-2,8-9H2,3-6H3,(H,15,18)
InChIKeyTWNLKBRFPWBEIB-UHFFFAOYSA-N
XLogP1.37
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] formate?
The IUPAC name of [3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] formate (CID 118518959) is [3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] formate.
What is the SMILES notation for [3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] formate?
The canonical SMILES for [3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] formate is C=CC(=C)NC(C)(C)C(=O)NCC(C)(C)COC=O.
What is the InChIKey of [3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] formate?
The InChIKey is TWNLKBRFPWBEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-7-11(2)16-14(5,6)12(18)15-8-13(3,4)9-19-10-17/h7,10,16H,1-2,8-9H2,3-6H3,(H,15,18).
What are the key properties of [3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] formate?
[3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] formate has a molecular weight of 268.36 g/mol, XLogP of 1.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 118518959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).