(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide

C15H21NO3S — CID 103867123

IUPAC(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NC(C)C(CO)SC)c1
InChIInChI=1S/C15H21NO3S/c1-11(14(10-17)20-3)16-15(18)8-7-12-5-4-6-13(9-12)19-2/h4-9,11,14,17H,10H2,1-3H3,(H,16,18)/b8-7+
InChIKeyZHIZAWOLSFXNCK-BQYQJAHWSA-N
MW295.40 g/mol
LogP1.94
Rot. Bonds7

About (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide

(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide (PubChem CID 103867123) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
PubChem CID103867123
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NC(C)C(CO)SC)c1
InChIInChI=1S/C15H21NO3S/c1-11(14(10-17)20-3)16-15(18)8-7-12-5-4-6-13(9-12)19-2/h4-9,11,14,17H,10H2,1-3H3,(H,16,18)/b8-7+
InChIKeyZHIZAWOLSFXNCK-BQYQJAHWSA-N
XLogP1.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(3-methoxyphenyl)prop-2-enamide
CID 79252669
(E)-3-(4-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
CID 103798984
N-(3-hydroxy-2-methylpropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 77055664
(E)-N-(4-hydroxy-1-methoxybutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 103850896
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43091753
(E)-N-(1-aminobutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 82354320
(2R)-2-[[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92919830
(E)-3-(3-methoxyphenyl)-N-[(1R)-1-(4-phenylphenyl)ethyl]prop-2-enamide
CID 7948884
(E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
CID 103867183
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 7929667
N-(2-hydroxy-2-methylpropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 77056258
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(3-methylphenoxy)butanamide
CID 103798718

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide (CID 103867123) is (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide is COc1cccc(/C=C/C(=O)NC(C)C(CO)SC)c1.
What is the InChIKey of (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is ZHIZAWOLSFXNCK-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11(14(10-17)20-3)16-15(18)8-7-12-5-4-6-13(9-12)19-2/h4-9,11,14,17H,10H2,1-3H3,(H,16,18)/b8-7+.
What are the key properties of (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide?
(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 295.40 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 103867123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).