methyl 5-amino-6-(1,2-dihydroxybutyl)-4-hydroxy-2-methoxyoxane-2-carboxylate

C12H23NO7 — CID 20695384

IUPACmethyl 5-amino-6-(1,2-dihydroxybutyl)-4-hydroxy-2-methoxyoxane-2-carboxylate
SMILESCCC(O)C(O)C1OC(OC)(C(=O)OC)CC(O)C1N
InChIInChI=1S/C12H23NO7/c1-4-6(14)9(16)10-8(13)7(15)5-12(19-3,20-10)11(17)18-2/h6-10,14-16H,4-5,13H2,1-3H3
InChIKeyROUDQQQAFHMYLQ-UHFFFAOYSA-N
MW293.32 g/mol
LogP-1.89
Rot. Bonds5

About methyl 5-amino-6-(1,2-dihydroxybutyl)-4-hydroxy-2-methoxyoxane-2-carboxylate

methyl 5-amino-6-(1,2-dihydroxybutyl)-4-hydroxy-2-methoxyoxane-2-carboxylate (PubChem CID 20695384) has the molecular formula C12H23NO7 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl 5-amino-6-(1,2-dihydroxybutyl)-4-hydroxy-2-methoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-6-(1,2-dihydroxybutyl)-4-hydroxy-2-methoxyoxane-2-carboxylate
PubChem CID20695384
Molecular FormulaC12H23NO7
Molecular Weight293.32 g/mol
Exact Mass293.15
IUPAC Namemethyl 5-amino-6-(1,2-dihydroxybutyl)-4-hydroxy-2-methoxyoxane-2-carboxylate
SMILESCCC(O)C(O)C1OC(OC)(C(=O)OC)CC(O)C1N
InChIInChI=1S/C12H23NO7/c1-4-6(14)9(16)10-8(13)7(15)5-12(19-3,20-10)11(17)18-2/h6-10,14-16H,4-5,13H2,1-3H3
InChIKeyROUDQQQAFHMYLQ-UHFFFAOYSA-N
XLogP-1.89
TPSA131.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-1.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4,5-dihydroxy-2-methoxyoxane-2-carboxylate
CID 101118722
(5R)-5-amino-6-[(1R,2R)-1,2-dihydroxybutyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 121291182
(4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175058181
(2S,4S,5R,6R)-5-amino-4-hydroxy-2-pentoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 68640681
methyl (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-5-oxononyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
CID 157352520
5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
CID 164764589
methyl 2-acetyloxy-5-amino-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-4-hydroxyoxane-2-carboxylate
CID 118928142
sodium (2R,4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118691047
1-[(2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxan-2-yl]ethanone
CID 176972994
(2R,4R,5R)-6-[(2R)-1,2-dihydroxy-3-(methylamino)propyl]-4,5-dihydroxy-2-methoxyoxane-2-carboxylic acid
CID 121313131
methyl (2R,4R,5R)-5-acetamido-6-[(1R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate
CID 121306495
(5R)-5-amino-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 121291183

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-6-(1,2-dihydroxybutyl)-4-hydroxy-2-methoxyoxane-2-carboxylate?
The IUPAC name of methyl 5-amino-6-(1,2-dihydroxybutyl)-4-hydroxy-2-methoxyoxane-2-carboxylate (CID 20695384) is methyl 5-amino-6-(1,2-dihydroxybutyl)-4-hydroxy-2-methoxyoxane-2-carboxylate.
What is the SMILES notation for methyl 5-amino-6-(1,2-dihydroxybutyl)-4-hydroxy-2-methoxyoxane-2-carboxylate?
The canonical SMILES for methyl 5-amino-6-(1,2-dihydroxybutyl)-4-hydroxy-2-methoxyoxane-2-carboxylate is CCC(O)C(O)C1OC(OC)(C(=O)OC)CC(O)C1N.
What is the InChIKey of methyl 5-amino-6-(1,2-dihydroxybutyl)-4-hydroxy-2-methoxyoxane-2-carboxylate?
The InChIKey is ROUDQQQAFHMYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO7/c1-4-6(14)9(16)10-8(13)7(15)5-12(19-3,20-10)11(17)18-2/h6-10,14-16H,4-5,13H2,1-3H3.
What are the key properties of methyl 5-amino-6-(1,2-dihydroxybutyl)-4-hydroxy-2-methoxyoxane-2-carboxylate?
methyl 5-amino-6-(1,2-dihydroxybutyl)-4-hydroxy-2-methoxyoxane-2-carboxylate has a molecular weight of 293.32 g/mol, XLogP of -1.89, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-(1,2-dihydroxybutyl)-4-hydroxy-2-methoxyoxane-2-carboxylate is sourced from PubChem (CID 20695384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).