tert-butyl 2-(2,2-dimethylpropyl)-6-(1,2,3,4,5,6-hexahydroxyhexylamino)hexanoate

C21H43NO8 — CID 158540782

IUPACtert-butyl 2-(2,2-dimethylpropyl)-6-(1,2,3,4,5,6-hexahydroxyhexylamino)hexanoate
SMILESCC(C)(C)CC(CCCCNC(O)C(O)C(O)C(O)C(O)CO)C(=O)OC(C)(C)C
InChIInChI=1S/C21H43NO8/c1-20(2,3)11-13(19(29)30-21(4,5)6)9-7-8-10-22-18(28)17(27)16(26)15(25)14(24)12-23/h13-18,22-28H,7-12H2,1-6H3
InChIKeySKZGLWNQUITWQG-UHFFFAOYSA-N
MW437.57 g/mol
LogP-0.11
Rot. Bonds13

About tert-butyl 2-(2,2-dimethylpropyl)-6-(1,2,3,4,5,6-hexahydroxyhexylamino)hexanoate

tert-butyl 2-(2,2-dimethylpropyl)-6-(1,2,3,4,5,6-hexahydroxyhexylamino)hexanoate (PubChem CID 158540782) has the molecular formula C21H43NO8 and a molecular weight of 437.57 g/mol. Its IUPAC name is tert-butyl 2-(2,2-dimethylpropyl)-6-(1,2,3,4,5,6-hexahydroxyhexylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl 2-(2,2-dimethylpropyl)-6-(1,2,3,4,5,6-hexahydroxyhexylamino)hexanoate
PubChem CID158540782
Molecular FormulaC21H43NO8
Molecular Weight437.57 g/mol
Exact Mass437.30
IUPAC Nametert-butyl 2-(2,2-dimethylpropyl)-6-(1,2,3,4,5,6-hexahydroxyhexylamino)hexanoate
SMILESCC(C)(C)CC(CCCCNC(O)C(O)C(O)C(O)C(O)CO)C(=O)OC(C)(C)C
InChIInChI=1S/C21H43NO8/c1-20(2,3)11-13(19(29)30-21(4,5)6)9-7-8-10-22-18(28)17(27)16(26)15(25)14(24)12-23/h13-18,22-28H,7-12H2,1-6H3
InChIKeySKZGLWNQUITWQG-UHFFFAOYSA-N
XLogP-0.11
TPSA159.71 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 5-0.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 2-(2,2-dimethylpropyl)-6-(1,2,3,4,5,6-hexahydroxyhexylamino)hexanoate with MolForge

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Launch Full Analysis

Related Compounds

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CID 158540777
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CID 151255865
(2S,3S,4S,5S)-7,7-dimethyloctane-1,2,3,4,5-pentol
CID 58201913
tert-butyl 2-hydroxy-4,4-dimethylpentanoate
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tert-butyl 2,4,4-trimethylpentanoate
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tert-butyl 7-amino-2-(5-aminopentyl)heptanoate
CID 140652279
tert-butyl (E,4S,5S,6R,7R,8R)-4,5,6,7,8,9-hexahydroxynon-2-enoate
CID 11808995
(2S)-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 167971322
tert-butyl 2-(hydroxymethyl)butanoate
CID 87790819
tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate
CID 172624569
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl N-[6-hydroxy-5-(hydroxymethyl)hexyl]carbamate
CID 142613690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,2-dimethylpropyl)-6-(1,2,3,4,5,6-hexahydroxyhexylamino)hexanoate?
The IUPAC name of tert-butyl 2-(2,2-dimethylpropyl)-6-(1,2,3,4,5,6-hexahydroxyhexylamino)hexanoate (CID 158540782) is tert-butyl 2-(2,2-dimethylpropyl)-6-(1,2,3,4,5,6-hexahydroxyhexylamino)hexanoate.
What is the SMILES notation for tert-butyl 2-(2,2-dimethylpropyl)-6-(1,2,3,4,5,6-hexahydroxyhexylamino)hexanoate?
The canonical SMILES for tert-butyl 2-(2,2-dimethylpropyl)-6-(1,2,3,4,5,6-hexahydroxyhexylamino)hexanoate is CC(C)(C)CC(CCCCNC(O)C(O)C(O)C(O)C(O)CO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2,2-dimethylpropyl)-6-(1,2,3,4,5,6-hexahydroxyhexylamino)hexanoate?
The InChIKey is SKZGLWNQUITWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO8/c1-20(2,3)11-13(19(29)30-21(4,5)6)9-7-8-10-22-18(28)17(27)16(26)15(25)14(24)12-23/h13-18,22-28H,7-12H2,1-6H3.
What are the key properties of tert-butyl 2-(2,2-dimethylpropyl)-6-(1,2,3,4,5,6-hexahydroxyhexylamino)hexanoate?
tert-butyl 2-(2,2-dimethylpropyl)-6-(1,2,3,4,5,6-hexahydroxyhexylamino)hexanoate has a molecular weight of 437.57 g/mol, XLogP of -0.11, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,2-dimethylpropyl)-6-(1,2,3,4,5,6-hexahydroxyhexylamino)hexanoate is sourced from PubChem (CID 158540782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).