3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]propanoic acid

C9H17NO6 — CID 90665352

IUPAC3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1N[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H17NO6/c11-3-5-8(15)9(16)7(14)4(10-5)1-2-6(12)13/h4-5,7-11,14-16H,1-3H2,(H,12,13)/t4-,5+,7+,8+,9-/m1/s1
InChIKeyKFIDFNNAPIOXSG-JKBCRHRPSA-N
MW235.24 g/mol
LogP-2.73
Rot. Bonds4

About 3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]propanoic acid

3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]propanoic acid (PubChem CID 90665352) has the molecular formula C9H17NO6 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]propanoic acid
PubChem CID90665352
Molecular FormulaC9H17NO6
Molecular Weight235.24 g/mol
Exact Mass235.11
IUPAC Name3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1N[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H17NO6/c11-3-5-8(15)9(16)7(14)4(10-5)1-2-6(12)13/h4-5,7-11,14-16H,1-3H2,(H,12,13)/t4-,5+,7+,8+,9-/m1/s1
InChIKeyKFIDFNNAPIOXSG-JKBCRHRPSA-N
XLogP-2.73
TPSA130.25 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500235.24
LogP ≤ 5-2.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]propanoic acid (CID 90665352) is 3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]propanoic acid is O=C(O)CC[C@H]1N[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]propanoic acid?
The InChIKey is KFIDFNNAPIOXSG-JKBCRHRPSA-N. The full InChI is InChI=1S/C9H17NO6/c11-3-5-8(15)9(16)7(14)4(10-5)1-2-6(12)13/h4-5,7-11,14-16H,1-3H2,(H,12,13)/t4-,5+,7+,8+,9-/m1/s1.
What are the key properties of 3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]propanoic acid?
3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]propanoic acid has a molecular weight of 235.24 g/mol, XLogP of -2.73, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 90665352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).