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

C19H38N2O7 — CID 167078714

IUPACtert-butyl 2-(propan-2-ylamino)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate
SMILESCC(C)NC(CCCCNC1OC(CO)C(O)C(O)C1O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H38N2O7/c1-11(2)21-12(18(26)28-19(3,4)5)8-6-7-9-20-17-16(25)15(24)14(23)13(10-22)27-17/h11-17,20-25H,6-10H2,1-5H3
InChIKeyQXMMVZZFKDCRAL-UHFFFAOYSA-N
MW406.52 g/mol
LogP-0.75
Rot. Bonds10

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

tert-butyl 2-(propan-2-ylamino)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate (PubChem CID 167078714) has the molecular formula C19H38N2O7 and a molecular weight of 406.52 g/mol. Its IUPAC name is tert-butyl 2-(propan-2-ylamino)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl 2-(propan-2-ylamino)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate
PubChem CID167078714
Molecular FormulaC19H38N2O7
Molecular Weight406.52 g/mol
Exact Mass406.27
IUPAC Nametert-butyl 2-(propan-2-ylamino)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate
SMILESCC(C)NC(CCCCNC1OC(CO)C(O)C(O)C1O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H38N2O7/c1-11(2)21-12(18(26)28-19(3,4)5)8-6-7-9-20-17-16(25)15(24)14(23)13(10-22)27-17/h11-17,20-25H,6-10H2,1-5H3
InChIKeyQXMMVZZFKDCRAL-UHFFFAOYSA-N
XLogP-0.75
TPSA140.51 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 5-0.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-(propan-2-ylamino)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate?
The IUPAC name of tert-butyl 2-(propan-2-ylamino)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate (CID 167078714) is tert-butyl 2-(propan-2-ylamino)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate.
What is the SMILES notation for tert-butyl 2-(propan-2-ylamino)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate?
The canonical SMILES for tert-butyl 2-(propan-2-ylamino)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate is CC(C)NC(CCCCNC1OC(CO)C(O)C(O)C1O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(propan-2-ylamino)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate?
The InChIKey is QXMMVZZFKDCRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O7/c1-11(2)21-12(18(26)28-19(3,4)5)8-6-7-9-20-17-16(25)15(24)14(23)13(10-22)27-17/h11-17,20-25H,6-10H2,1-5H3.
What are the key properties of tert-butyl 2-(propan-2-ylamino)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate?
tert-butyl 2-(propan-2-ylamino)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate has a molecular weight of 406.52 g/mol, XLogP of -0.75, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(propan-2-ylamino)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexanoate is sourced from PubChem (CID 167078714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).