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

C17H23NO8 — CID 102015544

IUPAC3-[4-[[2-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C17H23NO8/c19-8-12-16(24)17(25)15(23)11(26-12)7-13(20)18-10-4-1-9(2-5-10)3-6-14(21)22/h1-2,4-5,11-12,15-17,19,23-25H,3,6-8H2,(H,18,20)(H,21,22)/t11-,12+,15+,16+,17+/m0/s1
InChIKeyCUXFGRPQQHMFMS-IUNOTWKLSA-N
MW369.37 g/mol
LogP-1.13
Rot. Bonds7

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

3-[4-[[2-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]phenyl]propanoic acid (PubChem CID 102015544) has the molecular formula C17H23NO8 and a molecular weight of 369.37 g/mol. Its IUPAC name is 3-[4-[[2-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]phenyl]propanoic acid
PubChem CID102015544
Molecular FormulaC17H23NO8
Molecular Weight369.37 g/mol
Exact Mass369.14
IUPAC Name3-[4-[[2-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C17H23NO8/c19-8-12-16(24)17(25)15(23)11(26-12)7-13(20)18-10-4-1-9(2-5-10)3-6-14(21)22/h1-2,4-5,11-12,15-17,19,23-25H,3,6-8H2,(H,18,20)(H,21,22)/t11-,12+,15+,16+,17+/m0/s1
InChIKeyCUXFGRPQQHMFMS-IUNOTWKLSA-N
XLogP-1.13
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.37
LogP ≤ 5-1.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
CID 174028306
2-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide
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3-[4-[(2-aminoacetyl)amino]phenyl]propanoic acid;hydrochloride
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3-[4-[[2-(thian-4-yl)acetyl]amino]phenyl]propanoic acid
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3-[4-[(2-piperidin-3-ylacetyl)amino]phenyl]propanoic acid
CID 115340003
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098
3-[4-(carbamothioylamino)phenyl]propanoic acid
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3-[4-(3-methylpentanoylamino)phenyl]propanoic acid
CID 114873832
3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid
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CID 115339392
3-[4-(prop-2-ynoylamino)phenyl]propanoic acid
CID 115339396

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]phenyl]propanoic acid (CID 102015544) is 3-[4-[[2-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 3-[4-[[2-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]phenyl]propanoic acid?
The InChIKey is CUXFGRPQQHMFMS-IUNOTWKLSA-N. The full InChI is InChI=1S/C17H23NO8/c19-8-12-16(24)17(25)15(23)11(26-12)7-13(20)18-10-4-1-9(2-5-10)3-6-14(21)22/h1-2,4-5,11-12,15-17,19,23-25H,3,6-8H2,(H,18,20)(H,21,22)/t11-,12+,15+,16+,17+/m0/s1.
What are the key properties of 3-[4-[[2-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]phenyl]propanoic acid?
3-[4-[[2-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]phenyl]propanoic acid has a molecular weight of 369.37 g/mol, XLogP of -1.13, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 102015544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).