3-phenyl-2-[[4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]propanoic acid

C28H29NO9 — CID 71719678

IUPAC3-phenyl-2-[[4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]propanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1ccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C28H29NO9/c30-15-22-23(31)24(32)25(33)28(38-22)37-21-9-5-4-8-19(21)17-10-12-18(13-11-17)26(34)29-20(27(35)36)14-16-6-2-1-3-7-16/h1-13,20,22-25,28,30-33H,14-15H2,(H,29,34)(H,35,36)/t20?,22-,23-,24-,25+,28+/m1/s1
InChIKeyBFIQZSLRJQAAJO-LQOLFGCBSA-N
MW523.54 g/mol
LogP0.96
Rot. Bonds9

About 3-phenyl-2-[[4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]propanoic acid

3-phenyl-2-[[4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]propanoic acid (PubChem CID 71719678) has the molecular formula C28H29NO9 and a molecular weight of 523.54 g/mol. Its IUPAC name is 3-phenyl-2-[[4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[[4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]propanoic acid
PubChem CID71719678
Molecular FormulaC28H29NO9
Molecular Weight523.54 g/mol
Exact Mass523.18
IUPAC Name3-phenyl-2-[[4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]propanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1ccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C28H29NO9/c30-15-22-23(31)24(32)25(33)28(38-22)37-21-9-5-4-8-19(21)17-10-12-18(13-11-17)26(34)29-20(27(35)36)14-16-6-2-1-3-7-16/h1-13,20,22-25,28,30-33H,14-15H2,(H,29,34)(H,35,36)/t20?,22-,23-,24-,25+,28+/m1/s1
InChIKeyBFIQZSLRJQAAJO-LQOLFGCBSA-N
XLogP0.96
TPSA165.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.54
LogP ≤ 50.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 3-phenyl-2-[[4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]butanedioic acid
CID 10743696
2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid
CID 10574134
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-methyl-3-phenylphenoxy)oxane-3,4,5-triol
CID 68767837
(2R,3S,4S,5S,6R)-2-[2-[3-(2-hydroxyethyl)phenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54271958
2-[2-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]acetic acid
CID 71717239
N-(2-phenylethyl)-4-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
CID 68562240
2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 67090935
N-[(1S)-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide
CID 44816370
2-[3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]acetic acid
CID 19389574
(2S)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102577490
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5-methyl-6-(2-phenylphenoxy)oxane-3,4-diol
CID 170240327

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-phenyl-2-[[4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]propanoic acid (CID 71719678) is 3-phenyl-2-[[4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[[4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[[4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]propanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of 3-phenyl-2-[[4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]propanoic acid?
The InChIKey is BFIQZSLRJQAAJO-LQOLFGCBSA-N. The full InChI is InChI=1S/C28H29NO9/c30-15-22-23(31)24(32)25(33)28(38-22)37-21-9-5-4-8-19(21)17-10-12-18(13-11-17)26(34)29-20(27(35)36)14-16-6-2-1-3-7-16/h1-13,20,22-25,28,30-33H,14-15H2,(H,29,34)(H,35,36)/t20?,22-,23-,24-,25+,28+/m1/s1.
What are the key properties of 3-phenyl-2-[[4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]propanoic acid?
3-phenyl-2-[[4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]propanoic acid has a molecular weight of 523.54 g/mol, XLogP of 0.96, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 71719678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).