methyl 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]benzoate

C20H23NO7 — CID 67111358

IUPACmethyl 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
InChIInChI=1S/C20H23NO7/c1-27-20(26)13-4-2-3-12(9-13)11-5-7-14(8-6-11)21-19-18(25)17(24)16(23)15(10-22)28-19/h2-9,15-19,21-25H,10H2,1H3/t15-,16-,17+,18+,19+/m1/s1
InChIKeyPRIVIDVAFRBUPE-GFEQUFNTSA-N
MW389.40 g/mol
LogP0.35
Rot. Bonds5

About methyl 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]benzoate

methyl 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]benzoate (PubChem CID 67111358) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is methyl 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]benzoate
PubChem CID67111358
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Namemethyl 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
InChIInChI=1S/C20H23NO7/c1-27-20(26)13-4-2-3-12(9-13)11-5-7-14(8-6-11)21-19-18(25)17(24)16(23)15(10-22)28-19/h2-9,15-19,21-25H,10H2,1H3/t15-,16-,17+,18+,19+/m1/s1
InChIKeyPRIVIDVAFRBUPE-GFEQUFNTSA-N
XLogP0.35
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 50.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]benzoate with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]anilino]oxane-3,4,5-triol
CID 124766547
1-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]ethanone
CID 655527
ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate
CID 100913543
(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11836445
methyl 3-[3-(trifluoromethyl)-4-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 71074578
(2S,3R,4R,5R,6S)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6938933
(6R)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143582068
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylanilino)oxane-3,4,5-triol
CID 131865322
dimethyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylate
CID 46838770
2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89146864
(2S,3S,4R,5S,6S)-2-(4-chloroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7161461
(2R,3R,4R,5S,6S)-2-(4-chloroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7161460

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]benzoate?
The IUPAC name of methyl 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]benzoate (CID 67111358) is methyl 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]benzoate is COC(=O)c1cccc(-c2ccc(N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1.
What is the InChIKey of methyl 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]benzoate?
The InChIKey is PRIVIDVAFRBUPE-GFEQUFNTSA-N. The full InChI is InChI=1S/C20H23NO7/c1-27-20(26)13-4-2-3-12(9-13)11-5-7-14(8-6-11)21-19-18(25)17(24)16(23)15(10-22)28-19/h2-9,15-19,21-25H,10H2,1H3/t15-,16-,17+,18+,19+/m1/s1.
What are the key properties of methyl 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]benzoate?
methyl 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]benzoate has a molecular weight of 389.40 g/mol, XLogP of 0.35, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]benzoate is sourced from PubChem (CID 67111358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).