(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[(4-phenylbutan-2-ylamino)methyl]oxolane-3,4-diol

C16H25NO4 — CID 44585237

IUPAC(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[(4-phenylbutan-2-ylamino)methyl]oxolane-3,4-diol
SMILESCC(CCc1ccccc1)NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H25NO4/c1-11(7-8-12-5-3-2-4-6-12)17-9-13-15(19)16(20)14(10-18)21-13/h2-6,11,13-20H,7-10H2,1H3/t11?,13-,14-,15-,16-/m1/s1
InChIKeyIVNNCMLBLALLAN-PRJRKLSCSA-N
MW295.38 g/mol
LogP0.08
Rot. Bonds7

About (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[(4-phenylbutan-2-ylamino)methyl]oxolane-3,4-diol

(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[(4-phenylbutan-2-ylamino)methyl]oxolane-3,4-diol (PubChem CID 44585237) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[(4-phenylbutan-2-ylamino)methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[(4-phenylbutan-2-ylamino)methyl]oxolane-3,4-diol
PubChem CID44585237
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[(4-phenylbutan-2-ylamino)methyl]oxolane-3,4-diol
SMILESCC(CCc1ccccc1)NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H25NO4/c1-11(7-8-12-5-3-2-4-6-12)17-9-13-15(19)16(20)14(10-18)21-13/h2-6,11,13-20H,7-10H2,1H3/t11?,13-,14-,15-,16-/m1/s1
InChIKeyIVNNCMLBLALLAN-PRJRKLSCSA-N
XLogP0.08
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[(4-phenylbutan-2-ylamino)methyl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[(4-phenylbutan-2-ylamino)methyl]oxolane-3,4-diol (CID 44585237) is (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[(4-phenylbutan-2-ylamino)methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[(4-phenylbutan-2-ylamino)methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[(4-phenylbutan-2-ylamino)methyl]oxolane-3,4-diol is CC(CCc1ccccc1)NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[(4-phenylbutan-2-ylamino)methyl]oxolane-3,4-diol?
The InChIKey is IVNNCMLBLALLAN-PRJRKLSCSA-N. The full InChI is InChI=1S/C16H25NO4/c1-11(7-8-12-5-3-2-4-6-12)17-9-13-15(19)16(20)14(10-18)21-13/h2-6,11,13-20H,7-10H2,1H3/t11?,13-,14-,15-,16-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[(4-phenylbutan-2-ylamino)methyl]oxolane-3,4-diol?
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[(4-phenylbutan-2-ylamino)methyl]oxolane-3,4-diol has a molecular weight of 295.38 g/mol, XLogP of 0.08, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[(4-phenylbutan-2-ylamino)methyl]oxolane-3,4-diol is sourced from PubChem (CID 44585237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).