[(2S,3R,4R,5R)-4-amino-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolan-3-yl] acetate

C16H27NO3 — CID 176613243

IUPAC[(2S,3R,4R,5R)-4-amino-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolan-3-yl] acetate
SMILESC=C=C[C@@]1(OC(C)=O)[C@H](N)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=1S/C16H27NO3/c1-7-8-16(20-12(6)18)14(17)13(9-10(2)3)19-15(16)11(4)5/h8,10-11,13-15H,1,9,17H2,2-6H3/t13-,14-,15+,16-/m1/s1
InChIKeyKTZIZTXLFNBXMN-LVQVYYBASA-N
MW281.40 g/mol
LogP2.43
Rot. Bonds5

About [(2S,3R,4R,5R)-4-amino-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolan-3-yl] acetate

[(2S,3R,4R,5R)-4-amino-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolan-3-yl] acetate (PubChem CID 176613243) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-4-amino-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-4-amino-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolan-3-yl] acetate
PubChem CID176613243
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name[(2S,3R,4R,5R)-4-amino-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolan-3-yl] acetate
SMILESC=C=C[C@@]1(OC(C)=O)[C@H](N)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=1S/C16H27NO3/c1-7-8-16(20-12(6)18)14(17)13(9-10(2)3)19-15(16)11(4)5/h8,10-11,13-15H,1,9,17H2,2-6H3/t13-,14-,15+,16-/m1/s1
InChIKeyKTZIZTXLFNBXMN-LVQVYYBASA-N
XLogP2.43
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-4-amino-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5R)-4-amino-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolan-3-yl] acetate (CID 176613243) is [(2S,3R,4R,5R)-4-amino-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R)-4-amino-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5R)-4-amino-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolan-3-yl] acetate is C=C=C[C@@]1(OC(C)=O)[C@H](N)[C@@H](CC(C)C)O[C@H]1C(C)C.
What is the InChIKey of [(2S,3R,4R,5R)-4-amino-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolan-3-yl] acetate?
The InChIKey is KTZIZTXLFNBXMN-LVQVYYBASA-N. The full InChI is InChI=1S/C16H27NO3/c1-7-8-16(20-12(6)18)14(17)13(9-10(2)3)19-15(16)11(4)5/h8,10-11,13-15H,1,9,17H2,2-6H3/t13-,14-,15+,16-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-4-amino-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolan-3-yl] acetate?
[(2S,3R,4R,5R)-4-amino-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolan-3-yl] acetate has a molecular weight of 281.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-4-amino-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolan-3-yl] acetate is sourced from PubChem (CID 176613243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).