(2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide

C18H18N2O3 — CID 157266383

IUPAC(2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide
SMILES[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)COc2ccccc2)cc1C
InChIInChI=1S/C18H18N2O3/c1-13-11-14(9-10-16(13)19-3)20-17(21)18(2,22)12-23-15-7-5-4-6-8-15/h4-11,22H,12H2,1-2H3,(H,20,21)/t18-/m0/s1
InChIKeyAYAUJYCLHHSBFA-SFHVURJKSA-N
MW310.35 g/mol
LogP3.31
Rot. Bonds5

About (2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide

(2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide (PubChem CID 157266383) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is (2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide
PubChem CID157266383
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name(2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide
SMILES[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)COc2ccccc2)cc1C
InChIInChI=1S/C18H18N2O3/c1-13-11-14(9-10-16(13)19-3)20-17(21)18(2,22)12-23-15-7-5-4-6-8-15/h4-11,22H,12H2,1-2H3,(H,20,21)/t18-/m0/s1
InChIKeyAYAUJYCLHHSBFA-SFHVURJKSA-N
XLogP3.31
TPSA62.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-phenoxypropanamide
CID 23572084
3-(benzenesulfinyl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide
CID 163515768
(2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 59140709
(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
CID 158001861
dipotassium;(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;4-fluorophenol;(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;hydride;oxido formate
CID 159898600
(2S)-2-hydroxy-N-(4-iodo-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide
CID 58592438
(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-iodo-3-methylphenyl)-2-methylpropanamide
CID 58619244
2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 23596876
(2S)-2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 58594527
(2S)-N-(4-bromo-3-methylphenyl)-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide
CID 58619254
(2S)-2-hydroxy-3-(4-isocyanophenoxy)-2-methyl-N-(4-methyl-3-prop-1-ynylphenyl)propanamide
CID 59678510
fluoromethane;(2R)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenoxy)-2-methylpropanamide
CID 161329776

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide?
The IUPAC name of (2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide (CID 157266383) is (2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide.
What is the SMILES notation for (2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide?
The canonical SMILES for (2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide is [C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)COc2ccccc2)cc1C.
What is the InChIKey of (2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide?
The InChIKey is AYAUJYCLHHSBFA-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-13-11-14(9-10-16(13)19-3)20-17(21)18(2,22)12-23-15-7-5-4-6-8-15/h4-11,22H,12H2,1-2H3,(H,20,21)/t18-/m0/s1.
What are the key properties of (2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide?
(2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide has a molecular weight of 310.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide is sourced from PubChem (CID 157266383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).