(E,4R,5S)-N,5-dihydroxy-5-(2-hydroxy-5-iodophenyl)-4-methylpent-2-enamide

C12H14INO4 — CID 23749504

IUPAC(E,4R,5S)-N,5-dihydroxy-5-(2-hydroxy-5-iodophenyl)-4-methylpent-2-enamide
SMILESC[C@H](/C=C/C(=O)NO)[C@H](O)c1cc(I)ccc1O
InChIInChI=1S/C12H14INO4/c1-7(2-5-11(16)14-18)12(17)9-6-8(13)3-4-10(9)15/h2-7,12,15,17-18H,1H3,(H,14,16)/b5-2+/t7-,12+/m1/s1
InChIKeyQIGMXBKAYFBDTH-USQKJFKDSA-N
MW363.15 g/mol
LogP1.73
Rot. Bonds4

About (E,4R,5S)-N,5-dihydroxy-5-(2-hydroxy-5-iodophenyl)-4-methylpent-2-enamide

(E,4R,5S)-N,5-dihydroxy-5-(2-hydroxy-5-iodophenyl)-4-methylpent-2-enamide (PubChem CID 23749504) has the molecular formula C12H14INO4 and a molecular weight of 363.15 g/mol. Its IUPAC name is (E,4R,5S)-N,5-dihydroxy-5-(2-hydroxy-5-iodophenyl)-4-methylpent-2-enamide.

Molecular Properties

Compound Name(E,4R,5S)-N,5-dihydroxy-5-(2-hydroxy-5-iodophenyl)-4-methylpent-2-enamide
PubChem CID23749504
Molecular FormulaC12H14INO4
Molecular Weight363.15 g/mol
Exact Mass363.00
IUPAC Name(E,4R,5S)-N,5-dihydroxy-5-(2-hydroxy-5-iodophenyl)-4-methylpent-2-enamide
SMILESC[C@H](/C=C/C(=O)NO)[C@H](O)c1cc(I)ccc1O
InChIInChI=1S/C12H14INO4/c1-7(2-5-11(16)14-18)12(17)9-6-8(13)3-4-10(9)15/h2-7,12,15,17-18H,1H3,(H,14,16)/b5-2+/t7-,12+/m1/s1
InChIKeyQIGMXBKAYFBDTH-USQKJFKDSA-N
XLogP1.73
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.15
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-(2-hydroxyphenyl)prop-2-enamide
CID 44441649
(E,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide
CID 23749509
(E,5R)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxy-4,4-dimethylpent-2-enamide
CID 23778585
(E,6S,7R)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide
CID 23807581
(E,6R,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide
CID 23836257
(E,4R,5R)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide
CID 23836262
(E,5S)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxypent-2-enamide
CID 23920385
(E,4S,5S)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide
CID 24004125
(E,5S)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxy-4,4-dimethylpent-2-enamide
CID 24059377
(E,7R)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxyhept-2-enamide
CID 24059379
(E,4S,5R)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide
CID 24059380
(E,6S,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide
CID 24113996

Frequently Asked Questions

What is the IUPAC name of (E,4R,5S)-N,5-dihydroxy-5-(2-hydroxy-5-iodophenyl)-4-methylpent-2-enamide?
The IUPAC name of (E,4R,5S)-N,5-dihydroxy-5-(2-hydroxy-5-iodophenyl)-4-methylpent-2-enamide (CID 23749504) is (E,4R,5S)-N,5-dihydroxy-5-(2-hydroxy-5-iodophenyl)-4-methylpent-2-enamide.
What is the SMILES notation for (E,4R,5S)-N,5-dihydroxy-5-(2-hydroxy-5-iodophenyl)-4-methylpent-2-enamide?
The canonical SMILES for (E,4R,5S)-N,5-dihydroxy-5-(2-hydroxy-5-iodophenyl)-4-methylpent-2-enamide is C[C@H](/C=C/C(=O)NO)[C@H](O)c1cc(I)ccc1O.
What is the InChIKey of (E,4R,5S)-N,5-dihydroxy-5-(2-hydroxy-5-iodophenyl)-4-methylpent-2-enamide?
The InChIKey is QIGMXBKAYFBDTH-USQKJFKDSA-N. The full InChI is InChI=1S/C12H14INO4/c1-7(2-5-11(16)14-18)12(17)9-6-8(13)3-4-10(9)15/h2-7,12,15,17-18H,1H3,(H,14,16)/b5-2+/t7-,12+/m1/s1.
What are the key properties of (E,4R,5S)-N,5-dihydroxy-5-(2-hydroxy-5-iodophenyl)-4-methylpent-2-enamide?
(E,4R,5S)-N,5-dihydroxy-5-(2-hydroxy-5-iodophenyl)-4-methylpent-2-enamide has a molecular weight of 363.15 g/mol, XLogP of 1.73, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S)-N,5-dihydroxy-5-(2-hydroxy-5-iodophenyl)-4-methylpent-2-enamide is sourced from PubChem (CID 23749504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).