(3S,6S)-5-amino-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol

C20H33NO4S — CID 70807641

IUPAC(3S,6S)-5-amino-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol
SMILESCCCCOCC1O[C@@H](Sc2ccccc2)C(N)C(OCCCC)[C@@H]1O
InChIInChI=1S/C20H33NO4S/c1-3-5-12-23-14-16-18(22)19(24-13-6-4-2)17(21)20(25-16)26-15-10-8-7-9-11-15/h7-11,16-20,22H,3-6,12-14,21H2,1-2H3/t16?,17?,18-,19?,20+/m1/s1
InChIKeyZRKJJMJJMGNLHG-WKRFXVHVSA-N
MW383.55 g/mol
LogP3.19
Rot. Bonds11

About (3S,6S)-5-amino-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol

(3S,6S)-5-amino-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol (PubChem CID 70807641) has the molecular formula C20H33NO4S and a molecular weight of 383.55 g/mol. Its IUPAC name is (3S,6S)-5-amino-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol.

Molecular Properties

Compound Name(3S,6S)-5-amino-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol
PubChem CID70807641
Molecular FormulaC20H33NO4S
Molecular Weight383.55 g/mol
Exact Mass383.21
IUPAC Name(3S,6S)-5-amino-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol
SMILESCCCCOCC1O[C@@H](Sc2ccccc2)C(N)C(OCCCC)[C@@H]1O
InChIInChI=1S/C20H33NO4S/c1-3-5-12-23-14-16-18(22)19(24-13-6-4-2)17(21)20(25-16)26-15-10-8-7-9-11-15/h7-11,16-20,22H,3-6,12-14,21H2,1-2H3/t16?,17?,18-,19?,20+/m1/s1
InChIKeyZRKJJMJJMGNLHG-WKRFXVHVSA-N
XLogP3.19
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.55
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (3S,6S)-5-amino-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol?
The IUPAC name of (3S,6S)-5-amino-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol (CID 70807641) is (3S,6S)-5-amino-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol.
What is the SMILES notation for (3S,6S)-5-amino-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol?
The canonical SMILES for (3S,6S)-5-amino-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol is CCCCOCC1O[C@@H](Sc2ccccc2)C(N)C(OCCCC)[C@@H]1O.
What is the InChIKey of (3S,6S)-5-amino-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol?
The InChIKey is ZRKJJMJJMGNLHG-WKRFXVHVSA-N. The full InChI is InChI=1S/C20H33NO4S/c1-3-5-12-23-14-16-18(22)19(24-13-6-4-2)17(21)20(25-16)26-15-10-8-7-9-11-15/h7-11,16-20,22H,3-6,12-14,21H2,1-2H3/t16?,17?,18-,19?,20+/m1/s1.
What are the key properties of (3S,6S)-5-amino-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol?
(3S,6S)-5-amino-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol has a molecular weight of 383.55 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-5-amino-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol is sourced from PubChem (CID 70807641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).