(E,4R,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide

C12H14BrNO4 — CID 23892320

IUPAC(E,4R,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide
SMILESC[C@H](/C=C/C(=O)NO)[C@H](O)c1cc(Br)ccc1O
InChIInChI=1S/C12H14BrNO4/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
InChIKeyIEMNECMWXFAPBG-USQKJFKDSA-N
MW316.15 g/mol
LogP1.89
Rot. Bonds4

About (E,4R,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide

(E,4R,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide (PubChem CID 23892320) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is (E,4R,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide.

Molecular Properties

Compound Name(E,4R,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide
PubChem CID23892320
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name(E,4R,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide
SMILESC[C@H](/C=C/C(=O)NO)[C@H](O)c1cc(Br)ccc1O
InChIInChI=1S/C12H14BrNO4/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
InChIKeyIEMNECMWXFAPBG-USQKJFKDSA-N
XLogP1.89
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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)-3-(5-bromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide
CID 131244536
(E)-3-(5-bromo-2-hydroxyphenyl)prop-2-enamide
CID 21685848
4-Bromo-2-(1-hydroxy-2-methylpropyl)phenol
CID 59457843
3-(5-Bromo-2-hydroxyphenyl)prop-2-enamide
CID 73824361
(E,4S,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide
CID 23749497
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid
CID 23749502
(E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-N,7-dihydroxy-6-methoxyhept-2-enamide
CID 23749503
(E,4R,5S)-N,5-dihydroxy-5-(2-hydroxy-5-iodophenyl)-4-methylpent-2-enamide
CID 23749504
(E,4S,5S)-N,5-dihydroxy-5-(2-hydroxy-5-iodophenyl)-4-methylpent-2-enamide
CID 23749506
(E,4R,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide
CID 23778568
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-N,7-dihydroxy-6-methoxyhept-2-enamide
CID 23778575
(E,4R,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methoxypent-2-enamide
CID 23807562

Frequently Asked Questions

What is the IUPAC name of (E,4R,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide?
The IUPAC name of (E,4R,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide (CID 23892320) is (E,4R,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide.
What is the SMILES notation for (E,4R,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide?
The canonical SMILES for (E,4R,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide is C[C@H](/C=C/C(=O)NO)[C@H](O)c1cc(Br)ccc1O.
What is the InChIKey of (E,4R,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide?
The InChIKey is IEMNECMWXFAPBG-USQKJFKDSA-N. The full InChI is InChI=1S/C12H14BrNO4/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)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide?
(E,4R,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide has a molecular weight of 316.15 g/mol, XLogP of 1.89, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide is sourced from PubChem (CID 23892320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).