tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate

C20H39NO7 — CID 158540777

IUPACtert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate
SMILESCC(C)CC(CCCCNCC(=O)C(O)C(O)C(O)CO)C(=O)OC(C)(C)C
InChIInChI=1S/C20H39NO7/c1-13(2)10-14(19(27)28-20(3,4)5)8-6-7-9-21-11-15(23)17(25)18(26)16(24)12-22/h13-14,16-18,21-22,24-26H,6-12H2,1-5H3
InChIKeyLDKCPJCRZIVWHT-UHFFFAOYSA-N
MW405.53 g/mol
LogP0.39
Rot. Bonds14

About tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate

tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate (PubChem CID 158540777) has the molecular formula C20H39NO7 and a molecular weight of 405.53 g/mol. Its IUPAC name is tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate.

Molecular Properties

Compound Nametert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate
PubChem CID158540777
Molecular FormulaC20H39NO7
Molecular Weight405.53 g/mol
Exact Mass405.27
IUPAC Nametert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate
SMILESCC(C)CC(CCCCNCC(=O)C(O)C(O)C(O)CO)C(=O)OC(C)(C)C
InChIInChI=1S/C20H39NO7/c1-13(2)10-14(19(27)28-20(3,4)5)8-6-7-9-21-11-15(23)17(25)18(26)16(24)12-22/h13-14,16-18,21-22,24-26H,6-12H2,1-5H3
InChIKeyLDKCPJCRZIVWHT-UHFFFAOYSA-N
XLogP0.39
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid
CID 121473303
tert-butyl 2-(hydroxymethyl)-4-methylpentanoate
CID 86048935
tert-butyl 2-(2,2-dimethylpropyl)-6-(1,2,3,4,5,6-hexahydroxyhexylamino)hexanoate
CID 158540782
tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate
CID 160752689
tert-butyl 6-amino-2-(2,2-dimethylpropyl)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[(Z)-2,3,4,5,6-pentahydroxyhex-1-enyl]amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-(2,3,4,5,6-pentahydroxyhexylideneamino)hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate;tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate;(2S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;hydrate
CID 160752686
tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate
CID 172624569
(3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-one
CID 14806557
5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 21222349
(2S)-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]amino]propanoic acid
CID 171391299
tert-butyl 2-isocyano-4-methylpentanoate
CID 75168707
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate?
The IUPAC name of tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate (CID 158540777) is tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate.
What is the SMILES notation for tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate?
The canonical SMILES for tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate is CC(C)CC(CCCCNCC(=O)C(O)C(O)C(O)CO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate?
The InChIKey is LDKCPJCRZIVWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO7/c1-13(2)10-14(19(27)28-20(3,4)5)8-6-7-9-21-11-15(23)17(25)18(26)16(24)12-22/h13-14,16-18,21-22,24-26H,6-12H2,1-5H3.
What are the key properties of tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate?
tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate has a molecular weight of 405.53 g/mol, XLogP of 0.39, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate is sourced from PubChem (CID 158540777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).