(E)-3-phenyl-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]prop-2-enamide

C16H21NO5 — CID 71768870

IUPAC(E)-3-phenyl-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]prop-2-enamide
SMILESC[C@@H]1O[C@H](CNC(=O)/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H21NO5/c1-10-14(19)16(21)15(20)12(22-10)9-17-13(18)8-7-11-5-3-2-4-6-11/h2-8,10,12,14-16,19-21H,9H2,1H3,(H,17,18)/b8-7+/t10-,12+,14+,15+,16+/m0/s1
InChIKeyNJLORPYFUUWZNP-NPLZYVICSA-N
MW307.35 g/mol
LogP-0.31
Rot. Bonds4

About (E)-3-phenyl-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]prop-2-enamide

(E)-3-phenyl-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]prop-2-enamide (PubChem CID 71768870) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (E)-3-phenyl-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]prop-2-enamide
PubChem CID71768870
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(E)-3-phenyl-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]prop-2-enamide
SMILESC[C@@H]1O[C@H](CNC(=O)/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H21NO5/c1-10-14(19)16(21)15(20)12(22-10)9-17-13(18)8-7-11-5-3-2-4-6-11/h2-8,10,12,14-16,19-21H,9H2,1H3,(H,17,18)/b8-7+/t10-,12+,14+,15+,16+/m0/s1
InChIKeyNJLORPYFUUWZNP-NPLZYVICSA-N
XLogP-0.31
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]prop-2-enamide (CID 71768870) is (E)-3-phenyl-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]prop-2-enamide is C[C@@H]1O[C@H](CNC(=O)/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (E)-3-phenyl-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]prop-2-enamide?
The InChIKey is NJLORPYFUUWZNP-NPLZYVICSA-N. The full InChI is InChI=1S/C16H21NO5/c1-10-14(19)16(21)15(20)12(22-10)9-17-13(18)8-7-11-5-3-2-4-6-11/h2-8,10,12,14-16,19-21H,9H2,1H3,(H,17,18)/b8-7+/t10-,12+,14+,15+,16+/m0/s1.
What are the key properties of (E)-3-phenyl-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]prop-2-enamide?
(E)-3-phenyl-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]prop-2-enamide has a molecular weight of 307.35 g/mol, XLogP of -0.31, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 71768870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).