2-methylpropyl N-[2-(4-oxopentanoylamino)ethyl]carbamate

C12H22N2O4 — CID 108574950

IUPAC2-methylpropyl N-[2-(4-oxopentanoylamino)ethyl]carbamate
SMILESCC(=O)CCC(=O)NCCNC(=O)OCC(C)C
InChIInChI=1S/C12H22N2O4/c1-9(2)8-18-12(17)14-7-6-13-11(16)5-4-10(3)15/h9H,4-8H2,1-3H3,(H,13,16)(H,14,17)
InChIKeyYPRANPDOOXXURW-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.85
Rot. Bonds8

About 2-methylpropyl N-[2-(4-oxopentanoylamino)ethyl]carbamate

2-methylpropyl N-[2-(4-oxopentanoylamino)ethyl]carbamate (PubChem CID 108574950) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-methylpropyl N-[2-(4-oxopentanoylamino)ethyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[2-(4-oxopentanoylamino)ethyl]carbamate
PubChem CID108574950
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-methylpropyl N-[2-(4-oxopentanoylamino)ethyl]carbamate
SMILESCC(=O)CCC(=O)NCCNC(=O)OCC(C)C
InChIInChI=1S/C12H22N2O4/c1-9(2)8-18-12(17)14-7-6-13-11(16)5-4-10(3)15/h9H,4-8H2,1-3H3,(H,13,16)(H,14,17)
InChIKeyYPRANPDOOXXURW-UHFFFAOYSA-N
XLogP0.85
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl N-[2-(methylamino)ethyl]carbamate
CID 62658921
2-methylpropyl N-[6-(2-methylpropoxycarbonylamino)hexyl]carbamate
CID 91749295
N-[2-(2-methylpropylamino)ethyl]-4-oxopentanamide
CID 167491425
2-methylpropyl N-[3-(methylamino)propyl]carbamate
CID 43602360
trifluoro-[2-(2-methylpropoxycarbonylamino)ethyl]boranuide
CID 142378146
2-methylpropyl N-[2-(2-methoxyethylamino)-2-oxoethyl]carbamate
CID 126007916
ethane;N-[2-(methylamino)ethyl]-4-oxopentanamide
CID 145117047
2-methylpropyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate
CID 134572737
2-methylpropyl N-(2-hydroxypropyl)carbamate
CID 43427881
2-methylpropyl 2-(2-methylpropoxycarbonylamino)acetate
CID 6420840
2-methylpropyl N-[2-[(2,2-diphenylacetyl)amino]ethyl]carbamate
CID 108570960
2-methylpropyl N-(2-hydrazinylhydrazinyl)carbamate
CID 59037588

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[2-(4-oxopentanoylamino)ethyl]carbamate?
The IUPAC name of 2-methylpropyl N-[2-(4-oxopentanoylamino)ethyl]carbamate (CID 108574950) is 2-methylpropyl N-[2-(4-oxopentanoylamino)ethyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[2-(4-oxopentanoylamino)ethyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[2-(4-oxopentanoylamino)ethyl]carbamate is CC(=O)CCC(=O)NCCNC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl N-[2-(4-oxopentanoylamino)ethyl]carbamate?
The InChIKey is YPRANPDOOXXURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9(2)8-18-12(17)14-7-6-13-11(16)5-4-10(3)15/h9H,4-8H2,1-3H3,(H,13,16)(H,14,17).
What are the key properties of 2-methylpropyl N-[2-(4-oxopentanoylamino)ethyl]carbamate?
2-methylpropyl N-[2-(4-oxopentanoylamino)ethyl]carbamate has a molecular weight of 258.32 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[2-(4-oxopentanoylamino)ethyl]carbamate is sourced from PubChem (CID 108574950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).