N-[5,5-dimethyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]-2-methyl-3-phenylpropanamide

C21H31NO3 — CID 123527337

IUPACN-[5,5-dimethyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]-2-methyl-3-phenylpropanamide
SMILESCC(Cc1ccccc1)C(=O)NC(CCC(C)(C)C)C(=O)C1(C)CO1
InChIInChI=1S/C21H31NO3/c1-15(13-16-9-7-6-8-10-16)19(24)22-17(11-12-20(2,3)4)18(23)21(5)14-25-21/h6-10,15,17H,11-14H2,1-5H3,(H,22,24)
InChIKeyGCBKIFMECCAKKG-UHFFFAOYSA-N
MW345.48 g/mol
LogP3.53
Rot. Bonds8

About N-[5,5-dimethyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]-2-methyl-3-phenylpropanamide

N-[5,5-dimethyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]-2-methyl-3-phenylpropanamide (PubChem CID 123527337) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is N-[5,5-dimethyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]-2-methyl-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5,5-dimethyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]-2-methyl-3-phenylpropanamide
PubChem CID123527337
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC NameN-[5,5-dimethyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]-2-methyl-3-phenylpropanamide
SMILESCC(Cc1ccccc1)C(=O)NC(CCC(C)(C)C)C(=O)C1(C)CO1
InChIInChI=1S/C21H31NO3/c1-15(13-16-9-7-6-8-10-16)19(24)22-17(11-12-20(2,3)4)18(23)21(5)14-25-21/h6-10,15,17H,11-14H2,1-5H3,(H,22,24)
InChIKeyGCBKIFMECCAKKG-UHFFFAOYSA-N
XLogP3.53
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123396131
2-amino-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
CID 143460384
[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid;2-methylpropane;molecular hydrogen
CID 144576375
tert-butyl N-[(2S)-1-[[4-methyl-1-[[1-[[5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 156569293
2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
CID 59499460
2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 59978335
(2S)-4-methyl-2-(methylamino)-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-phenylpropan-1-one
CID 159517071
2-amino-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 88863238
tert-butyl N-[(2S)-3-cyclopropyl-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 138474502
(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methyl-N-[1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 59706028
(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(propanoylamino)butanoyl]amino]pentanamide
CID 121336088
(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(2S)-5-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]-3-phenylpropanamide
CID 134460971

Frequently Asked Questions

What is the IUPAC name of N-[5,5-dimethyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]-2-methyl-3-phenylpropanamide?
The IUPAC name of N-[5,5-dimethyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]-2-methyl-3-phenylpropanamide (CID 123527337) is N-[5,5-dimethyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]-2-methyl-3-phenylpropanamide.
What is the SMILES notation for N-[5,5-dimethyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]-2-methyl-3-phenylpropanamide?
The canonical SMILES for N-[5,5-dimethyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]-2-methyl-3-phenylpropanamide is CC(Cc1ccccc1)C(=O)NC(CCC(C)(C)C)C(=O)C1(C)CO1.
What is the InChIKey of N-[5,5-dimethyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]-2-methyl-3-phenylpropanamide?
The InChIKey is GCBKIFMECCAKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-15(13-16-9-7-6-8-10-16)19(24)22-17(11-12-20(2,3)4)18(23)21(5)14-25-21/h6-10,15,17H,11-14H2,1-5H3,(H,22,24).
What are the key properties of N-[5,5-dimethyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]-2-methyl-3-phenylpropanamide?
N-[5,5-dimethyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]-2-methyl-3-phenylpropanamide has a molecular weight of 345.48 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,5-dimethyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]-2-methyl-3-phenylpropanamide is sourced from PubChem (CID 123527337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).