[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropan-2-yl] acetate

C13H24N2O5 — CID 118210622

IUPAC[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C=O)CNCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O5/c1-10(17)19-13(5,9-16)8-14-6-7-15-11(18)20-12(2,3)4/h9,14H,6-8H2,1-5H3,(H,15,18)
InChIKeyRXTUYXQDQZTIPO-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.62
Rot. Bonds7

About [2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropan-2-yl] acetate

[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropan-2-yl] acetate (PubChem CID 118210622) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is [2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropan-2-yl] acetate
PubChem CID118210622
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C=O)CNCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O5/c1-10(17)19-13(5,9-16)8-14-6-7-15-11(18)20-12(2,3)4/h9,14H,6-8H2,1-5H3,(H,15,18)
InChIKeyRXTUYXQDQZTIPO-UHFFFAOYSA-N
XLogP0.62
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(2,2,3-trimethylbutylamino)ethyl]carbamate
CID 102610042
tert-butyl N-[2-(propylamino)ethyl]carbamate
CID 14925149
tert-butyl N-[2-(but-2-ynylamino)ethyl]carbamate
CID 115866342
tert-butyl N-[2-(dimethylcarbamoylamino)ethyl]carbamate
CID 78978111
tert-butyl N-[2-(2-bromoprop-2-enylamino)ethyl]carbamate
CID 115614738
tert-butyl N-[2-[[(E)-prop-1-enyl]carbamoylamino]ethyl]carbamate
CID 108909751
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-(2,3-diamino-2-methylpropyl)carbamate
CID 170622454
tert-butyl N-[2-(3-hydroxybutylamino)ethyl]carbamate
CID 115628927
tert-butyl N-[2-(octadecylamino)ethyl]carbamate
CID 168851346
tert-butyl N-(3-acetamidobut-3-enyl)carbamate
CID 139316094
methyl (Z)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate
CID 46928823

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropan-2-yl] acetate?
The IUPAC name of [2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropan-2-yl] acetate (CID 118210622) is [2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropan-2-yl] acetate.
What is the SMILES notation for [2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropan-2-yl] acetate?
The canonical SMILES for [2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropan-2-yl] acetate is CC(=O)OC(C)(C=O)CNCCNC(=O)OC(C)(C)C.
What is the InChIKey of [2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropan-2-yl] acetate?
The InChIKey is RXTUYXQDQZTIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-10(17)19-13(5,9-16)8-14-6-7-15-11(18)20-12(2,3)4/h9,14H,6-8H2,1-5H3,(H,15,18).
What are the key properties of [2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropan-2-yl] acetate?
[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropan-2-yl] acetate has a molecular weight of 288.34 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropan-2-yl] acetate is sourced from PubChem (CID 118210622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).