tert-butyl-[2-[methyl-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]ethyl]carbamic acid

C18H36N2O4 — CID 87524792

IUPACtert-butyl-[2-[methyl-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]ethyl]carbamic acid
SMILESCN(CCCCCC(=O)OC(C)(C)C)CCN(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H36N2O4/c1-17(2,3)20(16(22)23)14-13-19(7)12-10-8-9-11-15(21)24-18(4,5)6/h8-14H2,1-7H3,(H,22,23)
InChIKeyUKMRSSQFPIOAAH-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.60
Rot. Bonds9

About tert-butyl-[2-[methyl-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]ethyl]carbamic acid

tert-butyl-[2-[methyl-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]ethyl]carbamic acid (PubChem CID 87524792) has the molecular formula C18H36N2O4 and a molecular weight of 344.50 g/mol. Its IUPAC name is tert-butyl-[2-[methyl-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[methyl-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]ethyl]carbamic acid
PubChem CID87524792
Molecular FormulaC18H36N2O4
Molecular Weight344.50 g/mol
Exact Mass344.27
IUPAC Nametert-butyl-[2-[methyl-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]ethyl]carbamic acid
SMILESCN(CCCCCC(=O)OC(C)(C)C)CCN(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H36N2O4/c1-17(2,3)20(16(22)23)14-13-19(7)12-10-8-9-11-15(21)24-18(4,5)6/h8-14H2,1-7H3,(H,22,23)
InChIKeyUKMRSSQFPIOAAH-UHFFFAOYSA-N
XLogP3.60
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[methyl-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[methyl-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]ethyl]carbamic acid (CID 87524792) is tert-butyl-[2-[methyl-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[methyl-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[methyl-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]ethyl]carbamic acid is CN(CCCCCC(=O)OC(C)(C)C)CCN(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[2-[methyl-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]ethyl]carbamic acid?
The InChIKey is UKMRSSQFPIOAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O4/c1-17(2,3)20(16(22)23)14-13-19(7)12-10-8-9-11-15(21)24-18(4,5)6/h8-14H2,1-7H3,(H,22,23).
What are the key properties of tert-butyl-[2-[methyl-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]ethyl]carbamic acid?
tert-butyl-[2-[methyl-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]ethyl]carbamic acid has a molecular weight of 344.50 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[methyl-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]ethyl]carbamic acid is sourced from PubChem (CID 87524792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).