[(2S,3S,4R,5R,6S)-5-acetamido-2-(fluoromethyl)-3-hydroxy-6-methoxyoxan-4-yl] 2-(4-acetamidophenyl)acetate

C19H25FN2O7 — CID 10873335

IUPAC[(2S,3S,4R,5R,6S)-5-acetamido-2-(fluoromethyl)-3-hydroxy-6-methoxyoxan-4-yl] 2-(4-acetamidophenyl)acetate
SMILESCO[C@H]1O[C@H](CF)[C@@H](O)[C@H](OC(=O)Cc2ccc(NC(C)=O)cc2)[C@H]1NC(C)=O
InChIInChI=1S/C19H25FN2O7/c1-10(23)21-13-6-4-12(5-7-13)8-15(25)29-18-16(22-11(2)24)19(27-3)28-14(9-20)17(18)26/h4-7,14,16-19,26H,8-9H2,1-3H3,(H,21,23)(H,22,24)/t14-,16-,17-,18-,19+/m1/s1
InChIKeyCOLADSZZTAQRLY-SJQORLFUSA-N
MW412.41 g/mol
LogP0.31
Rot. Bonds7

About [(2S,3S,4R,5R,6S)-5-acetamido-2-(fluoromethyl)-3-hydroxy-6-methoxyoxan-4-yl] 2-(4-acetamidophenyl)acetate

[(2S,3S,4R,5R,6S)-5-acetamido-2-(fluoromethyl)-3-hydroxy-6-methoxyoxan-4-yl] 2-(4-acetamidophenyl)acetate (PubChem CID 10873335) has the molecular formula C19H25FN2O7 and a molecular weight of 412.41 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-5-acetamido-2-(fluoromethyl)-3-hydroxy-6-methoxyoxan-4-yl] 2-(4-acetamidophenyl)acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-5-acetamido-2-(fluoromethyl)-3-hydroxy-6-methoxyoxan-4-yl] 2-(4-acetamidophenyl)acetate
PubChem CID10873335
Molecular FormulaC19H25FN2O7
Molecular Weight412.41 g/mol
Exact Mass412.16
IUPAC Name[(2S,3S,4R,5R,6S)-5-acetamido-2-(fluoromethyl)-3-hydroxy-6-methoxyoxan-4-yl] 2-(4-acetamidophenyl)acetate
SMILESCO[C@H]1O[C@H](CF)[C@@H](O)[C@H](OC(=O)Cc2ccc(NC(C)=O)cc2)[C@H]1NC(C)=O
InChIInChI=1S/C19H25FN2O7/c1-10(23)21-13-6-4-12(5-7-13)8-15(25)29-18-16(22-11(2)24)19(27-3)28-14(9-20)17(18)26/h4-7,14,16-19,26H,8-9H2,1-3H3,(H,21,23)(H,22,24)/t14-,16-,17-,18-,19+/m1/s1
InChIKeyCOLADSZZTAQRLY-SJQORLFUSA-N
XLogP0.31
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,3S,4R,5R,6S)-5-acetamido-4-[2-(4-acetamidophenyl)acetyl]oxy-2-(fluoromethyl)-6-methoxyoxan-3-yl] 2-(4-acetamidophenyl)acetate
CID 10918980
N-[(2S,3R,4R,5S,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 11200838
N-[(2S,3R,4S,5S,6S)-5-hydroxy-2,4-dimethoxy-6-(methoxymethyl)oxan-3-yl]acetamide
CID 11891134
N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 3660162
[(3R)-2-oxooxolan-3-yl] 2-(4-acetamidophenyl)acetate
CID 8608213
N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2S,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080
[(2S,3R,4R,5S,6S)-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-2-methyloxan-3-yl] acetate
CID 44518733
(2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
CID 11713661
[(2R,3R,4R,5S,6R)-3-acetamido-2-butanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] butanoate
CID 67370595
[(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 165343467
N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11687336

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-5-acetamido-2-(fluoromethyl)-3-hydroxy-6-methoxyoxan-4-yl] 2-(4-acetamidophenyl)acetate?
The IUPAC name of [(2S,3S,4R,5R,6S)-5-acetamido-2-(fluoromethyl)-3-hydroxy-6-methoxyoxan-4-yl] 2-(4-acetamidophenyl)acetate (CID 10873335) is [(2S,3S,4R,5R,6S)-5-acetamido-2-(fluoromethyl)-3-hydroxy-6-methoxyoxan-4-yl] 2-(4-acetamidophenyl)acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-5-acetamido-2-(fluoromethyl)-3-hydroxy-6-methoxyoxan-4-yl] 2-(4-acetamidophenyl)acetate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-5-acetamido-2-(fluoromethyl)-3-hydroxy-6-methoxyoxan-4-yl] 2-(4-acetamidophenyl)acetate is CO[C@H]1O[C@H](CF)[C@@H](O)[C@H](OC(=O)Cc2ccc(NC(C)=O)cc2)[C@H]1NC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6S)-5-acetamido-2-(fluoromethyl)-3-hydroxy-6-methoxyoxan-4-yl] 2-(4-acetamidophenyl)acetate?
The InChIKey is COLADSZZTAQRLY-SJQORLFUSA-N. The full InChI is InChI=1S/C19H25FN2O7/c1-10(23)21-13-6-4-12(5-7-13)8-15(25)29-18-16(22-11(2)24)19(27-3)28-14(9-20)17(18)26/h4-7,14,16-19,26H,8-9H2,1-3H3,(H,21,23)(H,22,24)/t14-,16-,17-,18-,19+/m1/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-5-acetamido-2-(fluoromethyl)-3-hydroxy-6-methoxyoxan-4-yl] 2-(4-acetamidophenyl)acetate?
[(2S,3S,4R,5R,6S)-5-acetamido-2-(fluoromethyl)-3-hydroxy-6-methoxyoxan-4-yl] 2-(4-acetamidophenyl)acetate has a molecular weight of 412.41 g/mol, XLogP of 0.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-5-acetamido-2-(fluoromethyl)-3-hydroxy-6-methoxyoxan-4-yl] 2-(4-acetamidophenyl)acetate is sourced from PubChem (CID 10873335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).