N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(3-methoxyphenyl)prop-2-enamide

C15H21NO3 — CID 79252669

IUPACN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(C=CC(=O)N[C@H](CO)C(C)C)c1
InChIInChI=1S/C15H21NO3/c1-11(2)14(10-17)16-15(18)8-7-12-5-4-6-13(9-12)19-3/h4-9,11,14,17H,10H2,1-3H3,(H,16,18)/t14-/m1/s1
InChIKeyPACSRAOLUFPJPC-CQSZACIVSA-N
MW263.34 g/mol
LogP1.84
Rot. Bonds6

About N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(3-methoxyphenyl)prop-2-enamide

N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(3-methoxyphenyl)prop-2-enamide (PubChem CID 79252669) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(3-methoxyphenyl)prop-2-enamide
PubChem CID79252669
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(C=CC(=O)N[C@H](CO)C(C)C)c1
InChIInChI=1S/C15H21NO3/c1-11(2)14(10-17)16-15(18)8-7-12-5-4-6-13(9-12)19-3/h4-9,11,14,17H,10H2,1-3H3,(H,16,18)/t14-/m1/s1
InChIKeyPACSRAOLUFPJPC-CQSZACIVSA-N
XLogP1.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 103867123
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
(E)-3-(3-methoxyphenyl)-N-[(1R)-1-(4-phenylphenyl)ethyl]prop-2-enamide
CID 7948884
3-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252983
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 79253158
(E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 113290988
(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
(2R)-2-[[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92919830

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(3-methoxyphenyl)prop-2-enamide (CID 79252669) is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(3-methoxyphenyl)prop-2-enamide is COc1cccc(C=CC(=O)N[C@H](CO)C(C)C)c1.
What is the InChIKey of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is PACSRAOLUFPJPC-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(2)14(10-17)16-15(18)8-7-12-5-4-6-13(9-12)19-3/h4-9,11,14,17H,10H2,1-3H3,(H,16,18)/t14-/m1/s1.
What are the key properties of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(3-methoxyphenyl)prop-2-enamide?
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 263.34 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 79252669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).