[5-(2-aminopropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-aminopropanoate

C13H24N2O8 — CID 74003089

IUPAC[5-(2-aminopropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-aminopropanoate
SMILESCOC1OC(CO)C(O)C(OC(=O)C(C)N)C1OC(=O)C(C)N
InChIInChI=1S/C13H24N2O8/c1-5(14)11(18)22-9-8(17)7(4-16)21-13(20-3)10(9)23-12(19)6(2)15/h5-10,13,16-17H,4,14-15H2,1-3H3
InChIKeyYSQIJVIYOOQJPE-UHFFFAOYSA-N
MW336.34 g/mol
LogP-2.77
Rot. Bonds6

About [5-(2-aminopropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-aminopropanoate

[5-(2-aminopropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-aminopropanoate (PubChem CID 74003089) has the molecular formula C13H24N2O8 and a molecular weight of 336.34 g/mol. Its IUPAC name is [5-(2-aminopropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-aminopropanoate.

Molecular Properties

Compound Name[5-(2-aminopropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-aminopropanoate
PubChem CID74003089
Molecular FormulaC13H24N2O8
Molecular Weight336.34 g/mol
Exact Mass336.15
IUPAC Name[5-(2-aminopropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-aminopropanoate
SMILESCOC1OC(CO)C(O)C(OC(=O)C(C)N)C1OC(=O)C(C)N
InChIInChI=1S/C13H24N2O8/c1-5(14)11(18)22-9-8(17)7(4-16)21-13(20-3)10(9)23-12(19)6(2)15/h5-10,13,16-17H,4,14-15H2,1-3H3
InChIKeyYSQIJVIYOOQJPE-UHFFFAOYSA-N
XLogP-2.77
TPSA163.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 5-2.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3R,4S,5R,6S)-5-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] (2S,3S)-2-amino-3-methylpentanoate
CID 129138358
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] acetate
CID 11140408
[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxycarbonyloxyoxan-4-yl] prop-2-enyl carbonate
CID 6613644
[(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate
CID 54277734
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] acetate
CID 54161603
[(3R,4S,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 70122725
[(3R,4S,5R,6R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-3-yl] acetate
CID 146660249
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-5,6-dimethoxyoxane-3,4-diol
CID 11117256
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 11045418
(3S,4S,5R)-5-aminooxy-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 67771232
(2S,3S,4R,5S,6S)-2-[(2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163050257
[(2R,3R,4R)-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 118561907

Frequently Asked Questions

What is the IUPAC name of [5-(2-aminopropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-aminopropanoate?
The IUPAC name of [5-(2-aminopropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-aminopropanoate (CID 74003089) is [5-(2-aminopropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-aminopropanoate.
What is the SMILES notation for [5-(2-aminopropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-aminopropanoate?
The canonical SMILES for [5-(2-aminopropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-aminopropanoate is COC1OC(CO)C(O)C(OC(=O)C(C)N)C1OC(=O)C(C)N.
What is the InChIKey of [5-(2-aminopropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-aminopropanoate?
The InChIKey is YSQIJVIYOOQJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O8/c1-5(14)11(18)22-9-8(17)7(4-16)21-13(20-3)10(9)23-12(19)6(2)15/h5-10,13,16-17H,4,14-15H2,1-3H3.
What are the key properties of [5-(2-aminopropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-aminopropanoate?
[5-(2-aminopropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-aminopropanoate has a molecular weight of 336.34 g/mol, XLogP of -2.77, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-aminopropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-aminopropanoate is sourced from PubChem (CID 74003089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).