tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate

C20H39NO7 — CID 160752689

IUPACtert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate
SMILESCC(C)CC(CCCCNC1OC(CO)C(O)C(O)C1O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H39NO7/c1-12(2)10-13(19(26)28-20(3,4)5)8-6-7-9-21-18-17(25)16(24)15(23)14(11-22)27-18/h12-18,21-25H,6-11H2,1-5H3
InChIKeyYHARILDJDYFHMK-UHFFFAOYSA-N
MW405.53 g/mol
LogP0.55
Rot. Bonds10

About tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate

tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate (PubChem CID 160752689) 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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate
PubChem CID160752689
Molecular FormulaC20H39NO7
Molecular Weight405.53 g/mol
Exact Mass405.27
IUPAC Nametert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate
SMILESCC(C)CC(CCCCNC1OC(CO)C(O)C(O)C1O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H39NO7/c1-12(2)10-13(19(26)28-20(3,4)5)8-6-7-9-21-18-17(25)16(24)15(23)14(11-22)27-18/h12-18,21-25H,6-11H2,1-5H3
InChIKeyYHARILDJDYFHMK-UHFFFAOYSA-N
XLogP0.55
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 50.55
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

tert-butyl 2-(propan-2-ylamino)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate
CID 167078714
(3R,4S,5S,6R)-2-(hexadecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 21307606
(3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18656114
2-(hydroxymethyl)-6-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]ethylamino]oxane-3,4,5-triol
CID 85428971
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
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-5-methyl-3-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]hexanoate
CID 147000869
tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate
CID 158540777
(3R,4S,5S,6R)-2-(2-aminododecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69461259
tert-butyl N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate
CID 10860275
ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
CID 7628008
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propylamino]oxane-3,4,5-triol
CID 101202399
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate
CID 135037392

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate?
The IUPAC name of tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate (CID 160752689) is tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate.
What is the SMILES notation for tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate?
The canonical SMILES for tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate is CC(C)CC(CCCCNC1OC(CO)C(O)C(O)C1O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate?
The InChIKey is YHARILDJDYFHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO7/c1-12(2)10-13(19(26)28-20(3,4)5)8-6-7-9-21-18-17(25)16(24)15(23)14(11-22)27-18/h12-18,21-25H,6-11H2,1-5H3.
What are the key properties of tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate?
tert-butyl 2-(2-methylpropyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate has a molecular weight of 405.53 g/mol, XLogP of 0.55, 10 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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate is sourced from PubChem (CID 160752689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).