[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl] N-tert-butylcarbamate

C14H25N3O4 — CID 90205910

IUPAC[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl] N-tert-butylcarbamate
SMILESC=C(C)C(=O)NCCCNC(=O)COC(=O)NC(C)(C)C
InChIInChI=1S/C14H25N3O4/c1-10(2)12(19)16-8-6-7-15-11(18)9-21-13(20)17-14(3,4)5/h1,6-9H2,2-5H3,(H,15,18)(H,16,19)(H,17,20)
InChIKeyHZZGVDMXQPYGPY-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.71
Rot. Bonds7

About [2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl] N-tert-butylcarbamate

[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl] N-tert-butylcarbamate (PubChem CID 90205910) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is [2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl] N-tert-butylcarbamate
PubChem CID90205910
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl] N-tert-butylcarbamate
SMILESC=C(C)C(=O)NCCCNC(=O)COC(=O)NC(C)(C)C
InChIInChI=1S/C14H25N3O4/c1-10(2)12(19)16-8-6-7-15-11(18)9-21-13(20)17-14(3,4)5/h1,6-9H2,2-5H3,(H,15,18)(H,16,19)(H,17,20)
InChIKeyHZZGVDMXQPYGPY-UHFFFAOYSA-N
XLogP0.71
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate
CID 141288067
2-methyl-N-[3-[3-[3-(3-methylbuta-1,3-dien-2-ylamino)propylamino]buta-1,3-dien-2-ylamino]propyl]prop-2-enamide
CID 166886440
N-(3-aminopropyl)-2-methylprop-2-enamide
CID 158225145
tert-butyl N-[1-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamate
CID 118677214
2-(tert-butylcarbamoyloxy)ethyl N-tert-butylcarbamate
CID 176596941
N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide
CID 22292211
4-(2-methylprop-2-enoylamino)butyl acetate
CID 87413342
7-[3-(2-methylprop-2-enoylamino)propylamino]-7-oxoheptanoic acid
CID 118143870
N-(3-aminopropyl)-2-methylprop-2-enamide;molecular hydrogen
CID 143745168
N-(8-aminooctyl)-2-methylprop-2-enamide
CID 86094836
tert-butyl N-[6-(2-methylprop-2-enoylamino)hexanoylamino]carbamate
CID 87662767
N-[3-(2-methylprop-2-enoylamino)propyl]-10-sulfanyldecanamide
CID 118143798

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl] N-tert-butylcarbamate?
The IUPAC name of [2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl] N-tert-butylcarbamate (CID 90205910) is [2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl] N-tert-butylcarbamate.
What is the SMILES notation for [2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl] N-tert-butylcarbamate?
The canonical SMILES for [2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl] N-tert-butylcarbamate is C=C(C)C(=O)NCCCNC(=O)COC(=O)NC(C)(C)C.
What is the InChIKey of [2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl] N-tert-butylcarbamate?
The InChIKey is HZZGVDMXQPYGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-10(2)12(19)16-8-6-7-15-11(18)9-21-13(20)17-14(3,4)5/h1,6-9H2,2-5H3,(H,15,18)(H,16,19)(H,17,20).
What are the key properties of [2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl] N-tert-butylcarbamate?
[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl] N-tert-butylcarbamate has a molecular weight of 299.37 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl] N-tert-butylcarbamate is sourced from PubChem (CID 90205910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).