(2S,3R,6R)-6-[[(3S)-2-amino-3-hydroxy-3-phenylpropyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

C16H24N2O5 — CID 58960825

IUPAC(2S,3R,6R)-6-[[(3S)-2-amino-3-hydroxy-3-phenylpropyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESNC(CN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)C1O)[C@@H](O)c1ccccc1
InChIInChI=1S/C16H24N2O5/c17-11(13(20)9-4-2-1-3-5-9)7-18-12-6-10(8-19)14(21)16(23)15(12)22/h1-6,11-16,18-23H,7-8,17H2/t11?,12-,13+,14-,15?,16+/m1/s1
InChIKeyWUKURFQTHBMELE-QHYNVCIGSA-N
MW324.38 g/mol
LogP-1.98
Rot. Bonds6

About (2S,3R,6R)-6-[[(3S)-2-amino-3-hydroxy-3-phenylpropyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

(2S,3R,6R)-6-[[(3S)-2-amino-3-hydroxy-3-phenylpropyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 58960825) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2S,3R,6R)-6-[[(3S)-2-amino-3-hydroxy-3-phenylpropyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(2S,3R,6R)-6-[[(3S)-2-amino-3-hydroxy-3-phenylpropyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID58960825
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name(2S,3R,6R)-6-[[(3S)-2-amino-3-hydroxy-3-phenylpropyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESNC(CN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)C1O)[C@@H](O)c1ccccc1
InChIInChI=1S/C16H24N2O5/c17-11(13(20)9-4-2-1-3-5-9)7-18-12-6-10(8-19)14(21)16(23)15(12)22/h1-6,11-16,18-23H,7-8,17H2/t11?,12-,13+,14-,15?,16+/m1/s1
InChIKeyWUKURFQTHBMELE-QHYNVCIGSA-N
XLogP-1.98
TPSA139.20 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.38
LogP ≤ 5-1.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R)-6-[[(3S)-2-amino-3-hydroxy-3-phenylpropyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (2S,3R,6R)-6-[[(3S)-2-amino-3-hydroxy-3-phenylpropyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (CID 58960825) is (2S,3R,6R)-6-[[(3S)-2-amino-3-hydroxy-3-phenylpropyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (2S,3R,6R)-6-[[(3S)-2-amino-3-hydroxy-3-phenylpropyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (2S,3R,6R)-6-[[(3S)-2-amino-3-hydroxy-3-phenylpropyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is NC(CN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)C1O)[C@@H](O)c1ccccc1.
What is the InChIKey of (2S,3R,6R)-6-[[(3S)-2-amino-3-hydroxy-3-phenylpropyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is WUKURFQTHBMELE-QHYNVCIGSA-N. The full InChI is InChI=1S/C16H24N2O5/c17-11(13(20)9-4-2-1-3-5-9)7-18-12-6-10(8-19)14(21)16(23)15(12)22/h1-6,11-16,18-23H,7-8,17H2/t11?,12-,13+,14-,15?,16+/m1/s1.
What are the key properties of (2S,3R,6R)-6-[[(3S)-2-amino-3-hydroxy-3-phenylpropyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
(2S,3R,6R)-6-[[(3S)-2-amino-3-hydroxy-3-phenylpropyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 324.38 g/mol, XLogP of -1.98, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6R)-6-[[(3S)-2-amino-3-hydroxy-3-phenylpropyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 58960825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).