(2S,3R,4R)-N-[2-(2,6-dihydroxyphenyl)ethyl]-2,3,4,5-tetrahydroxypentanamide

C13H19NO7 — CID 25224652

IUPAC(2S,3R,4R)-N-[2-(2,6-dihydroxyphenyl)ethyl]-2,3,4,5-tetrahydroxypentanamide
SMILESO=C(NCCc1c(O)cccc1O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H19NO7/c15-6-10(18)11(19)12(20)13(21)14-5-4-7-8(16)2-1-3-9(7)17/h1-3,10-12,15-20H,4-6H2,(H,14,21)/t10-,11-,12+/m1/s1
InChIKeyNEOOQFFZTHKUKL-UTUOFQBUSA-N
MW301.29 g/mol
LogP-2.17
Rot. Bonds7

About (2S,3R,4R)-N-[2-(2,6-dihydroxyphenyl)ethyl]-2,3,4,5-tetrahydroxypentanamide

(2S,3R,4R)-N-[2-(2,6-dihydroxyphenyl)ethyl]-2,3,4,5-tetrahydroxypentanamide (PubChem CID 25224652) has the molecular formula C13H19NO7 and a molecular weight of 301.29 g/mol. Its IUPAC name is (2S,3R,4R)-N-[2-(2,6-dihydroxyphenyl)ethyl]-2,3,4,5-tetrahydroxypentanamide.

Molecular Properties

Compound Name(2S,3R,4R)-N-[2-(2,6-dihydroxyphenyl)ethyl]-2,3,4,5-tetrahydroxypentanamide
PubChem CID25224652
Molecular FormulaC13H19NO7
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC Name(2S,3R,4R)-N-[2-(2,6-dihydroxyphenyl)ethyl]-2,3,4,5-tetrahydroxypentanamide
SMILESO=C(NCCc1c(O)cccc1O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H19NO7/c15-6-10(18)11(19)12(20)13(21)14-5-4-7-8(16)2-1-3-9(7)17/h1-3,10-12,15-20H,4-6H2,(H,14,21)/t10-,11-,12+/m1/s1
InChIKeyNEOOQFFZTHKUKL-UTUOFQBUSA-N
XLogP-2.17
TPSA150.48 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.29
LogP ≤ 5-2.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4R)-N-[2-(2,6-dihydroxyphenyl)ethyl]-2,3,4,5-tetrahydroxypentanamide
CID 25224651
(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxy-N-(2-phenylethyl)hexanamide
CID 92529727
(2R,3R,4R)-N-ethyl-2,3,4,5-tetrahydroxypentanamide
CID 91224788
(2R,3R,4S,5R,6R)-N-[2-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide
CID 102513201
N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 117069356
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide
CID 14403953
(2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide
CID 175982166
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]hexanediamide
CID 91262549
(2R,3R,4R)-2,3,4,5-tetrahydroxy-N-phenylpentanamide
CID 54295332
(3S,4R)-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 138650369
(2S,3R,4S)-N-(3,4-dimethylphenyl)-2,3,4,5-tetrahydroxypentanamide
CID 6991445
(2R,3S,4R)-N-(3,4-dimethylphenyl)-2,3,4,5-tetrahydroxypentanamide
CID 1097617

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-N-[2-(2,6-dihydroxyphenyl)ethyl]-2,3,4,5-tetrahydroxypentanamide?
The IUPAC name of (2S,3R,4R)-N-[2-(2,6-dihydroxyphenyl)ethyl]-2,3,4,5-tetrahydroxypentanamide (CID 25224652) is (2S,3R,4R)-N-[2-(2,6-dihydroxyphenyl)ethyl]-2,3,4,5-tetrahydroxypentanamide.
What is the SMILES notation for (2S,3R,4R)-N-[2-(2,6-dihydroxyphenyl)ethyl]-2,3,4,5-tetrahydroxypentanamide?
The canonical SMILES for (2S,3R,4R)-N-[2-(2,6-dihydroxyphenyl)ethyl]-2,3,4,5-tetrahydroxypentanamide is O=C(NCCc1c(O)cccc1O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3R,4R)-N-[2-(2,6-dihydroxyphenyl)ethyl]-2,3,4,5-tetrahydroxypentanamide?
The InChIKey is NEOOQFFZTHKUKL-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H19NO7/c15-6-10(18)11(19)12(20)13(21)14-5-4-7-8(16)2-1-3-9(7)17/h1-3,10-12,15-20H,4-6H2,(H,14,21)/t10-,11-,12+/m1/s1.
What are the key properties of (2S,3R,4R)-N-[2-(2,6-dihydroxyphenyl)ethyl]-2,3,4,5-tetrahydroxypentanamide?
(2S,3R,4R)-N-[2-(2,6-dihydroxyphenyl)ethyl]-2,3,4,5-tetrahydroxypentanamide has a molecular weight of 301.29 g/mol, XLogP of -2.17, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-N-[2-(2,6-dihydroxyphenyl)ethyl]-2,3,4,5-tetrahydroxypentanamide is sourced from PubChem (CID 25224652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).