4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoic acid

C12H22N2O5 — CID 86615121

IUPAC4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoic acid
SMILESCN(CCNC(=O)CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O5/c1-12(2,3)19-11(18)14(4)8-7-13-9(15)5-6-10(16)17/h5-8H2,1-4H3,(H,13,15)(H,16,17)
InChIKeyKYXFDDFGRUUBCI-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.83
Rot. Bonds6

About 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoic acid

4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoic acid (PubChem CID 86615121) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoic acid
PubChem CID86615121
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoic acid
SMILESCN(CCNC(=O)CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O5/c1-12(2,3)19-11(18)14(4)8-7-13-9(15)5-6-10(16)17/h5-8H2,1-4H3,(H,13,15)(H,16,17)
InChIKeyKYXFDDFGRUUBCI-UHFFFAOYSA-N
XLogP0.83
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(4,4-dichlorobut-3-enoylamino)ethyl]-N-methylcarbamate
CID 167955140
tert-butyl N-methyl-N-[2-(methylaminocarbamoylamino)ethyl]carbamate
CID 142912677
4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
CID 10018649
3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]propanoic acid
CID 170906120
6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid
CID 114518044
tert-butyl N-methyl-N-[2-(propylamino)ethyl]carbamate
CID 89066320
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
4-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]ethylamino]-4-oxobutanoic acid
CID 123933950
4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
CID 167337700
ethyl 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetate
CID 19753809
4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-triphenylphosphanium
CID 131737009
tert-butyl N-[4-(dimethylamino)-4-oxobutyl]-N-methylcarbamate
CID 19757668

Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoic acid (CID 86615121) is 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoic acid is CN(CCNC(=O)CCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoic acid?
The InChIKey is KYXFDDFGRUUBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-12(2,3)19-11(18)14(4)8-7-13-9(15)5-6-10(16)17/h5-8H2,1-4H3,(H,13,15)(H,16,17).
What are the key properties of 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoic acid?
4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 86615121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).