N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(2-phenylethyl)piperidin-3-yl]propanamide

C17H26N2O4 — CID 90005133

IUPACN-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(2-phenylethyl)piperidin-3-yl]propanamide
SMILESCCC(=O)N[C@H]1CN(CCc2ccccc2)[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H26N2O4/c1-2-15(21)18-13-10-19(14(11-20)17(23)16(13)22)9-8-12-6-4-3-5-7-12/h3-7,13-14,16-17,20,22-23H,2,8-11H2,1H3,(H,18,21)/t13-,14+,16+,17+/m0/s1
InChIKeyMAVAPKKTOWDCKM-XOSAIJSUSA-N
MW322.40 g/mol
LogP-0.48
Rot. Bonds6

About N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(2-phenylethyl)piperidin-3-yl]propanamide

N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(2-phenylethyl)piperidin-3-yl]propanamide (PubChem CID 90005133) has the molecular formula C17H26N2O4 and a molecular weight of 322.40 g/mol. Its IUPAC name is N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(2-phenylethyl)piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(2-phenylethyl)piperidin-3-yl]propanamide
PubChem CID90005133
Molecular FormulaC17H26N2O4
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC NameN-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(2-phenylethyl)piperidin-3-yl]propanamide
SMILESCCC(=O)N[C@H]1CN(CCc2ccccc2)[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H26N2O4/c1-2-15(21)18-13-10-19(14(11-20)17(23)16(13)22)9-8-12-6-4-3-5-7-12/h3-7,13-14,16-17,20,22-23H,2,8-11H2,1H3,(H,18,21)/t13-,14+,16+,17+/m0/s1
InChIKeyMAVAPKKTOWDCKM-XOSAIJSUSA-N
XLogP-0.48
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(2-phenylethyl)piperidin-3-yl]propanamide?
The IUPAC name of N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(2-phenylethyl)piperidin-3-yl]propanamide (CID 90005133) is N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(2-phenylethyl)piperidin-3-yl]propanamide.
What is the SMILES notation for N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(2-phenylethyl)piperidin-3-yl]propanamide?
The canonical SMILES for N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(2-phenylethyl)piperidin-3-yl]propanamide is CCC(=O)N[C@H]1CN(CCc2ccccc2)[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(2-phenylethyl)piperidin-3-yl]propanamide?
The InChIKey is MAVAPKKTOWDCKM-XOSAIJSUSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-2-15(21)18-13-10-19(14(11-20)17(23)16(13)22)9-8-12-6-4-3-5-7-12/h3-7,13-14,16-17,20,22-23H,2,8-11H2,1H3,(H,18,21)/t13-,14+,16+,17+/m0/s1.
What are the key properties of N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(2-phenylethyl)piperidin-3-yl]propanamide?
N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(2-phenylethyl)piperidin-3-yl]propanamide has a molecular weight of 322.40 g/mol, XLogP of -0.48, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(2-phenylethyl)piperidin-3-yl]propanamide is sourced from PubChem (CID 90005133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).