methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate

C13H23NO5 — CID 72761181

IUPACmethyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
SMILESCOC(=O)CC(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H23NO5/c1-8(2)11(9(15)7-10(16)18-6)14-12(17)19-13(3,4)5/h8,11H,7H2,1-6H3,(H,14,17)
InChIKeyDDNICKQGRHYVOS-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.67
Rot. Bonds5

About methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate

methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate (PubChem CID 72761181) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate.

Molecular Properties

Compound Namemethyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
PubChem CID72761181
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Namemethyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
SMILESCOC(=O)CC(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H23NO5/c1-8(2)11(9(15)7-10(16)18-6)14-12(17)19-13(3,4)5/h8,11H,7H2,1-6H3,(H,14,17)
InChIKeyDDNICKQGRHYVOS-UHFFFAOYSA-N
XLogP1.67
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
CID 58418547
tert-butyl N-(4-methyl-1-methylsulfinyl-2-oxopentan-3-yl)carbamate
CID 72673259
methyl (Z)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoate
CID 132580029
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
tert-butyl N-[(3S)-8-hydroxy-2,7,7-trimethyl-4-oxooctan-3-yl]carbamate
CID 88862972
potassium 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23672899
tert-butyl N-[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 74082031
chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
methyl (4R)-5-amino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate
CID 13190103
tert-butyl N-[13-(3-aminopropylamino)-2-methyl-4-oxotridecan-3-yl]carbamate
CID 58260199
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate?
The IUPAC name of methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate (CID 72761181) is methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate.
What is the SMILES notation for methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate?
The canonical SMILES for methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate is COC(=O)CC(=O)C(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate?
The InChIKey is DDNICKQGRHYVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-8(2)11(9(15)7-10(16)18-6)14-12(17)19-13(3,4)5/h8,11H,7H2,1-6H3,(H,14,17).
What are the key properties of methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate?
methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate has a molecular weight of 273.33 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate is sourced from PubChem (CID 72761181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).