8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxooctanoic acid

C13H21NO6 — CID 175573604

IUPAC8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxooctanoic acid
SMILESCC(C)(C)OC(=O)NCCC(=O)CCC(=O)CC(=O)O
InChIInChI=1S/C13H21NO6/c1-13(2,3)20-12(19)14-7-6-9(15)4-5-10(16)8-11(17)18/h4-8H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyXEOPMUBCHNPBER-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.29
Rot. Bonds8

About 8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxooctanoic acid

8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxooctanoic acid (PubChem CID 175573604) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxooctanoic acid.

Molecular Properties

Compound Name8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxooctanoic acid
PubChem CID175573604
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxooctanoic acid
SMILESCC(C)(C)OC(=O)NCCC(=O)CCC(=O)CC(=O)O
InChIInChI=1S/C13H21NO6/c1-13(2,3)20-12(19)14-7-6-9(15)4-5-10(16)8-11(17)18/h4-8H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyXEOPMUBCHNPBER-UHFFFAOYSA-N
XLogP1.29
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
tert-butyl N-(4-chloro-3-oxobutyl)carbamate
CID 104700691
tert-butyl N-(4-amino-3-oxobutyl)carbamate
CID 96619413
tert-butyl N-(3-hydroxybut-3-enyl)carbamate
CID 45091853
2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
CID 121437627
tert-butyl N-(3-hydroxypent-3-enyl)carbamate
CID 118047416
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid
CID 177138583
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
CID 171702826
tert-butyl N-(bromomethyl)carbamate
CID 20614913
4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 65284445
tert-butyl N-(2-bromoethyl)carbamate;methane
CID 158621054

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxooctanoic acid?
The IUPAC name of 8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxooctanoic acid (CID 175573604) is 8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxooctanoic acid.
What is the SMILES notation for 8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxooctanoic acid?
The canonical SMILES for 8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxooctanoic acid is CC(C)(C)OC(=O)NCCC(=O)CCC(=O)CC(=O)O.
What is the InChIKey of 8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxooctanoic acid?
The InChIKey is XEOPMUBCHNPBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6/c1-13(2,3)20-12(19)14-7-6-9(15)4-5-10(16)8-11(17)18/h4-8H2,1-3H3,(H,14,19)(H,17,18).
What are the key properties of 8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxooctanoic acid?
8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxooctanoic acid has a molecular weight of 287.31 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxooctanoic acid is sourced from PubChem (CID 175573604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).