(2S)-2-hydroxy-3-(4-isocyanophenoxy)-2-methyl-N-(4-methyl-3-prop-1-ynylphenyl)propanamide

C21H20N2O3 — CID 59678510

IUPAC(2S)-2-hydroxy-3-(4-isocyanophenoxy)-2-methyl-N-(4-methyl-3-prop-1-ynylphenyl)propanamide
SMILES[C-]#[N+]c1ccc(OC[C@](C)(O)C(=O)Nc2ccc(C)c(C#CC)c2)cc1
InChIInChI=1S/C21H20N2O3/c1-5-6-16-13-18(8-7-15(16)2)23-20(24)21(3,25)14-26-19-11-9-17(22-4)10-12-19/h7-13,25H,14H2,1-3H3,(H,23,24)/t21-/m0/s1
InChIKeyXDOMJPWHYGHIKC-NRFANRHFSA-N
MW348.40 g/mol
LogP3.69
Rot. Bonds5

About (2S)-2-hydroxy-3-(4-isocyanophenoxy)-2-methyl-N-(4-methyl-3-prop-1-ynylphenyl)propanamide

(2S)-2-hydroxy-3-(4-isocyanophenoxy)-2-methyl-N-(4-methyl-3-prop-1-ynylphenyl)propanamide (PubChem CID 59678510) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-(4-isocyanophenoxy)-2-methyl-N-(4-methyl-3-prop-1-ynylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-(4-isocyanophenoxy)-2-methyl-N-(4-methyl-3-prop-1-ynylphenyl)propanamide
PubChem CID59678510
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(2S)-2-hydroxy-3-(4-isocyanophenoxy)-2-methyl-N-(4-methyl-3-prop-1-ynylphenyl)propanamide
SMILES[C-]#[N+]c1ccc(OC[C@](C)(O)C(=O)Nc2ccc(C)c(C#CC)c2)cc1
InChIInChI=1S/C21H20N2O3/c1-5-6-16-13-18(8-7-15(16)2)23-20(24)21(3,25)14-26-19-11-9-17(22-4)10-12-19/h7-13,25H,14H2,1-3H3,(H,23,24)/t21-/m0/s1
InChIKeyXDOMJPWHYGHIKC-NRFANRHFSA-N
XLogP3.69
TPSA62.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-N-(4-iodo-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide
CID 58592438
(2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide
CID 157266383
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)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-iodo-3-methylphenyl)-2-methylpropanamide
CID 58619244
(2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 59140709
2-hydroxy-2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-phenoxypropanamide
CID 23572084
(2S)-N-(4-bromo-3-methylphenyl)-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide
CID 58619254
(2R)-3-(4-chlorophenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 11979027
2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide
CID 67526286
(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
(2S)-N-(4-cyano-3-iodophenyl)-2-hydroxy-3-(4-iodophenoxy)-2-methylpropanamide
CID 11786138

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-(4-isocyanophenoxy)-2-methyl-N-(4-methyl-3-prop-1-ynylphenyl)propanamide?
The IUPAC name of (2S)-2-hydroxy-3-(4-isocyanophenoxy)-2-methyl-N-(4-methyl-3-prop-1-ynylphenyl)propanamide (CID 59678510) is (2S)-2-hydroxy-3-(4-isocyanophenoxy)-2-methyl-N-(4-methyl-3-prop-1-ynylphenyl)propanamide.
What is the SMILES notation for (2S)-2-hydroxy-3-(4-isocyanophenoxy)-2-methyl-N-(4-methyl-3-prop-1-ynylphenyl)propanamide?
The canonical SMILES for (2S)-2-hydroxy-3-(4-isocyanophenoxy)-2-methyl-N-(4-methyl-3-prop-1-ynylphenyl)propanamide is [C-]#[N+]c1ccc(OC[C@](C)(O)C(=O)Nc2ccc(C)c(C#CC)c2)cc1.
What is the InChIKey of (2S)-2-hydroxy-3-(4-isocyanophenoxy)-2-methyl-N-(4-methyl-3-prop-1-ynylphenyl)propanamide?
The InChIKey is XDOMJPWHYGHIKC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-5-6-16-13-18(8-7-15(16)2)23-20(24)21(3,25)14-26-19-11-9-17(22-4)10-12-19/h7-13,25H,14H2,1-3H3,(H,23,24)/t21-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-(4-isocyanophenoxy)-2-methyl-N-(4-methyl-3-prop-1-ynylphenyl)propanamide?
(2S)-2-hydroxy-3-(4-isocyanophenoxy)-2-methyl-N-(4-methyl-3-prop-1-ynylphenyl)propanamide has a molecular weight of 348.40 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-(4-isocyanophenoxy)-2-methyl-N-(4-methyl-3-prop-1-ynylphenyl)propanamide is sourced from PubChem (CID 59678510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).