tert-butyl N-[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]butoxy]carbamate

C21H42N2O6 — CID 142997826

IUPACtert-butyl N-[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]butoxy]carbamate
SMILESCOC(C)(C)CCOC(C)(C)CCC(=O)NCCCCONC(=O)OC(C)(C)C
InChIInChI=1S/C21H42N2O6/c1-19(2,3)29-18(25)23-28-15-10-9-14-22-17(24)11-12-21(6,7)27-16-13-20(4,5)26-8/h9-16H2,1-8H3,(H,22,24)(H,23,25)
InChIKeyVVQZQWPFIVEPCW-UHFFFAOYSA-N
MW418.58 g/mol
LogP3.73
Rot. Bonds14

About tert-butyl N-[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]butoxy]carbamate

tert-butyl N-[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]butoxy]carbamate (PubChem CID 142997826) has the molecular formula C21H42N2O6 and a molecular weight of 418.58 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]butoxy]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]butoxy]carbamate
PubChem CID142997826
Molecular FormulaC21H42N2O6
Molecular Weight418.58 g/mol
Exact Mass418.30
IUPAC Nametert-butyl N-[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]butoxy]carbamate
SMILESCOC(C)(C)CCOC(C)(C)CCC(=O)NCCCCONC(=O)OC(C)(C)C
InChIInChI=1S/C21H42N2O6/c1-19(2,3)29-18(25)23-28-15-10-9-14-22-17(24)11-12-21(6,7)27-16-13-20(4,5)26-8/h9-16H2,1-8H3,(H,22,24)(H,23,25)
InChIKeyVVQZQWPFIVEPCW-UHFFFAOYSA-N
XLogP3.73
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate
CID 88982761
3-(2,5-dioxopyrrol-1-yl)-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide
CID 123808310
tert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate
CID 170128014
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351
N'-[3-[4-(5-amino-2-methylpentan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl]-N-(7-hydroxyheptyl)butanediamide
CID 170149149
4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methyl-N-[2-[2-methyl-4-[2-methyl-5-[2-[2-methyl-4-(2,6,6-trimethyl-5-oxoheptan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentan-2-yl]oxybutan-2-yl]oxyethyl]pentanamide
CID 138710128
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
4-butoxy-4-methyl-N-propylpentanamide
CID 156884877
tert-butyl N-[5-(butanoylamino)pentyl]carbamate
CID 90324113
8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctanoic acid
CID 134514732
tert-butyl N-[3-[[2-(4-hydroxyphenyl)acetyl]amino]propoxy]carbamate
CID 122624166
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]butoxy]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]butoxy]carbamate (CID 142997826) is tert-butyl N-[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]butoxy]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]butoxy]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]butoxy]carbamate is COC(C)(C)CCOC(C)(C)CCC(=O)NCCCCONC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]butoxy]carbamate?
The InChIKey is VVQZQWPFIVEPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O6/c1-19(2,3)29-18(25)23-28-15-10-9-14-22-17(24)11-12-21(6,7)27-16-13-20(4,5)26-8/h9-16H2,1-8H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]butoxy]carbamate?
tert-butyl N-[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]butoxy]carbamate has a molecular weight of 418.58 g/mol, XLogP of 3.73, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]butoxy]carbamate is sourced from PubChem (CID 142997826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).