(2S,4S,5R,6R)-5-benzamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C17H23NO9 — CID 44583544

IUPAC(2S,4S,5R,6R)-5-benzamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCO[C@@]1(C(=O)O)C[C@H](O)[C@@H](NC(=O)c2ccccc2)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C17H23NO9/c1-26-17(16(24)25)7-10(20)12(14(27-17)13(22)11(21)8-19)18-15(23)9-5-3-2-4-6-9/h2-6,10-14,19-22H,7-8H2,1H3,(H,18,23)(H,24,25)/t10-,11+,12+,13+,14+,17-/m0/s1
InChIKeyLYUOFMADPSVYQI-UJNKEFAKSA-N
MW385.37 g/mol
LogP-1.92
Rot. Bonds7

About (2S,4S,5R,6R)-5-benzamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-benzamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 44583544) has the molecular formula C17H23NO9 and a molecular weight of 385.37 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-benzamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-5-benzamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID44583544
Molecular FormulaC17H23NO9
Molecular Weight385.37 g/mol
Exact Mass385.14
IUPAC Name(2S,4S,5R,6R)-5-benzamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCO[C@@]1(C(=O)O)C[C@H](O)[C@@H](NC(=O)c2ccccc2)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C17H23NO9/c1-26-17(16(24)25)7-10(20)12(14(27-17)13(22)11(21)8-19)18-15(23)9-5-3-2-4-6-9/h2-6,10-14,19-22H,7-8H2,1H3,(H,18,23)(H,24,25)/t10-,11+,12+,13+,14+,17-/m0/s1
InChIKeyLYUOFMADPSVYQI-UJNKEFAKSA-N
XLogP-1.92
TPSA165.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.37
LogP ≤ 5-1.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44583547
(2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 58718665
(2R,4R,5R)-4-hydroxy-2-methoxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90124691
methyl (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71312836
(4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175567334
(2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-(propylamino)oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-methoxy-5-(propylamino)oxane-2-carboxylic acid
CID 102028042
(6S)-5-acetamido-6-(3-benzamido-1,2-dihydroxypropyl)-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylic acid
CID 89146491
(2R,5R)-5-acetamido-4-hydroxy-2-[(3R)-2,3,4,5-tetrahydroxypentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 71287920
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-prop-2-enoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14072189
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,4S,5R,6R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 176908963
(2R,4S,5R,6R)-5-acetamido-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 69012124

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-benzamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-5-benzamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 44583544) is (2S,4S,5R,6R)-5-benzamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-5-benzamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-5-benzamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CO[C@@]1(C(=O)O)C[C@H](O)[C@@H](NC(=O)c2ccccc2)[C@H]([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of (2S,4S,5R,6R)-5-benzamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is LYUOFMADPSVYQI-UJNKEFAKSA-N. The full InChI is InChI=1S/C17H23NO9/c1-26-17(16(24)25)7-10(20)12(14(27-17)13(22)11(21)8-19)18-15(23)9-5-3-2-4-6-9/h2-6,10-14,19-22H,7-8H2,1H3,(H,18,23)(H,24,25)/t10-,11+,12+,13+,14+,17-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-5-benzamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,4S,5R,6R)-5-benzamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 385.37 g/mol, XLogP of -1.92, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-5-benzamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 44583544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).