methyl (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-5-oxononyl]-4-hydroxy-2-methoxyoxane-2-carboxylate

C19H33NO9 — CID 157352520

IUPACmethyl (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-5-oxononyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
SMILESCCCCC(=O)CC[C@@H](O)[C@@H](O)C1O[C@](OC)(C(=O)OC)C[C@@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C19H33NO9/c1-5-6-7-12(22)8-9-13(23)16(25)17-15(20-11(2)21)14(24)10-19(28-4,29-17)18(26)27-3/h13-17,23-25H,5-10H2,1-4H3,(H,20,21)/t13-,14-,15-,16-,17?,19+/m1/s1
InChIKeyLGIIBOPOQMMTKK-AHODWKRGSA-N
MW419.47 g/mol
LogP-0.58
Rot. Bonds11

About methyl (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-5-oxononyl]-4-hydroxy-2-methoxyoxane-2-carboxylate

methyl (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-5-oxononyl]-4-hydroxy-2-methoxyoxane-2-carboxylate (PubChem CID 157352520) has the molecular formula C19H33NO9 and a molecular weight of 419.47 g/mol. Its IUPAC name is methyl (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-5-oxononyl]-4-hydroxy-2-methoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-5-oxononyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
PubChem CID157352520
Molecular FormulaC19H33NO9
Molecular Weight419.47 g/mol
Exact Mass419.22
IUPAC Namemethyl (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-5-oxononyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
SMILESCCCCC(=O)CC[C@@H](O)[C@@H](O)C1O[C@](OC)(C(=O)OC)C[C@@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C19H33NO9/c1-5-6-7-12(22)8-9-13(23)16(25)17-15(20-11(2)21)14(24)10-19(28-4,29-17)18(26)27-3/h13-17,23-25H,5-10H2,1-4H3,(H,20,21)/t13-,14-,15-,16-,17?,19+/m1/s1
InChIKeyLGIIBOPOQMMTKK-AHODWKRGSA-N
XLogP-0.58
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

methyl (2R,4R,5R)-5-acetamido-6-[(1R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate
CID 121306495
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 (2R,4R,5S)-5-acetamido-2-[3-(5-acetylsulfanyl-4-oxopentyl)sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate
CID 159280560
methyl (2R,4R,5R)-5-acetamido-4-hydroxy-2-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118546362
methyl (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71312836
methyl (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 13151896
methyl (2S,4S,5S)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 123135732
methyl (2S,4R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71216033
methyl (4S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 138059387
methyl (2S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 6409681
methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4,5-dihydroxy-2-methoxyoxane-2-carboxylate
CID 101118722
methyl 5-amino-6-(1,2-dihydroxybutyl)-4-hydroxy-2-methoxyoxane-2-carboxylate
CID 20695384

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-5-oxononyl]-4-hydroxy-2-methoxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-5-oxononyl]-4-hydroxy-2-methoxyoxane-2-carboxylate (CID 157352520) is methyl (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-5-oxononyl]-4-hydroxy-2-methoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-5-oxononyl]-4-hydroxy-2-methoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-5-oxononyl]-4-hydroxy-2-methoxyoxane-2-carboxylate is CCCCC(=O)CC[C@@H](O)[C@@H](O)C1O[C@](OC)(C(=O)OC)C[C@@H](O)[C@H]1NC(C)=O.
What is the InChIKey of methyl (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-5-oxononyl]-4-hydroxy-2-methoxyoxane-2-carboxylate?
The InChIKey is LGIIBOPOQMMTKK-AHODWKRGSA-N. The full InChI is InChI=1S/C19H33NO9/c1-5-6-7-12(22)8-9-13(23)16(25)17-15(20-11(2)21)14(24)10-19(28-4,29-17)18(26)27-3/h13-17,23-25H,5-10H2,1-4H3,(H,20,21)/t13-,14-,15-,16-,17?,19+/m1/s1.
What are the key properties of methyl (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-5-oxononyl]-4-hydroxy-2-methoxyoxane-2-carboxylate?
methyl (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-5-oxononyl]-4-hydroxy-2-methoxyoxane-2-carboxylate has a molecular weight of 419.47 g/mol, XLogP of -0.58, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-5-oxononyl]-4-hydroxy-2-methoxyoxane-2-carboxylate is sourced from PubChem (CID 157352520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).