(2S)-2,6-diaminohexanoic acid;(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid

C26H33N3O7 — CID 86287628

IUPAC(2S)-2,6-diaminohexanoic acid;(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESNCCCC[C@H](N)C(=O)O.O=C(O)[C@H]1O[C@H]2O[C@@H]1C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C20H19NO5.C6H14N2O2/c22-18-16-17(19(23)24)26-20(25-16)15(11-13-7-3-1-4-8-13)21(18)12-14-9-5-2-6-10-14;7-4-2-1-3-5(8)6(9)10/h1-10,15-17,20H,11-12H2,(H,23,24);5H,1-4,7-8H2,(H,9,10)/t15-,16+,17+,20-;5-/m10/s1
InChIKeyYPNKSDGOQZDCHO-CSKBBNCPSA-N
MW499.56 g/mol
LogP1.36
Rot. Bonds10

About (2S)-2,6-diaminohexanoic acid;(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid

(2S)-2,6-diaminohexanoic acid;(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (PubChem CID 86287628) has the molecular formula C26H33N3O7 and a molecular weight of 499.56 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
PubChem CID86287628
Molecular FormulaC26H33N3O7
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Name(2S)-2,6-diaminohexanoic acid;(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESNCCCC[C@H](N)C(=O)O.O=C(O)[C@H]1O[C@H]2O[C@@H]1C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C20H19NO5.C6H14N2O2/c22-18-16-17(19(23)24)26-20(25-16)15(11-13-7-3-1-4-8-13)21(18)12-14-9-5-2-6-10-14;7-4-2-1-3-5(8)6(9)10/h1-10,15-17,20H,11-12H2,(H,23,24);5H,1-4,7-8H2,(H,9,10)/t15-,16+,17+,20-;5-/m10/s1
InChIKeyYPNKSDGOQZDCHO-CSKBBNCPSA-N
XLogP1.36
TPSA165.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2,6-diaminohexanoic acid;(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (CID 86287628) is (2S)-2,6-diaminohexanoic acid;(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is NCCCC[C@H](N)C(=O)O.O=C(O)[C@H]1O[C@H]2O[C@@H]1C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The InChIKey is YPNKSDGOQZDCHO-CSKBBNCPSA-N. The full InChI is InChI=1S/C20H19NO5.C6H14N2O2/c22-18-16-17(19(23)24)26-20(25-16)15(11-13-7-3-1-4-8-13)21(18)12-14-9-5-2-6-10-14;7-4-2-1-3-5(8)6(9)10/h1-10,15-17,20H,11-12H2,(H,23,24);5H,1-4,7-8H2,(H,9,10)/t15-,16+,17+,20-;5-/m10/s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
(2S)-2,6-diaminohexanoic acid;(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid has a molecular weight of 499.56 g/mol, XLogP of 1.36, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is sourced from PubChem (CID 86287628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).