N-[(3S)-1,4-dihydroxy-4-methyl-2-oxopentan-3-yl]-4-(2-phenylethynyl)benzamide

C21H21NO4 — CID 58342757

IUPACN-[(3S)-1,4-dihydroxy-4-methyl-2-oxopentan-3-yl]-4-(2-phenylethynyl)benzamide
SMILESCC(C)(O)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)CO
InChIInChI=1S/C21H21NO4/c1-21(2,26)19(18(24)14-23)22-20(25)17-12-10-16(11-13-17)9-8-15-6-4-3-5-7-15/h3-7,10-13,19,23,26H,14H2,1-2H3,(H,22,25)/t19-/m1/s1
InChIKeySGLJPLCCPNJGAT-LJQANCHMSA-N
MW351.40 g/mol
LogP1.52
Rot. Bonds5

About N-[(3S)-1,4-dihydroxy-4-methyl-2-oxopentan-3-yl]-4-(2-phenylethynyl)benzamide

N-[(3S)-1,4-dihydroxy-4-methyl-2-oxopentan-3-yl]-4-(2-phenylethynyl)benzamide (PubChem CID 58342757) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is N-[(3S)-1,4-dihydroxy-4-methyl-2-oxopentan-3-yl]-4-(2-phenylethynyl)benzamide.

Molecular Properties

Compound NameN-[(3S)-1,4-dihydroxy-4-methyl-2-oxopentan-3-yl]-4-(2-phenylethynyl)benzamide
PubChem CID58342757
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC NameN-[(3S)-1,4-dihydroxy-4-methyl-2-oxopentan-3-yl]-4-(2-phenylethynyl)benzamide
SMILESCC(C)(O)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)CO
InChIInChI=1S/C21H21NO4/c1-21(2,26)19(18(24)14-23)22-20(25)17-12-10-16(11-13-17)9-8-15-6-4-3-5-7-15/h3-7,10-13,19,23,26H,14H2,1-2H3,(H,22,25)/t19-/m1/s1
InChIKeySGLJPLCCPNJGAT-LJQANCHMSA-N
XLogP1.52
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(2S)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]ethyl]-4-(2-phenylethynyl)benzamide
CID 144791699
N-[(3S)-1-hydroxy-4-methyl-4-(methylamino)-2-oxopentan-3-yl]-4-(5-hydroxypenta-1,3-diynyl)benzamide
CID 159795250
N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide
CID 32690633
methyl 2-[[4-(2-bromoethynyl)benzoyl]amino]-3-hydroxy-3-methylbutanoate
CID 118161124
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[2-[(dimethylamino)methyl]phenyl]ethynyl]benzamide
CID 58342711
N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide
CID 25125996
4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 118161145
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(2-pyridin-3-ylethynyl)benzamide
CID 58343493
N-[(2S)-4-hydroxy-3-oxo-1-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide
CID 58342387
N-[(2S)-1-(4-aminobutanoylamino)-4-hydroxy-3-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide
CID 58343586
N-(1-chloro-2-phenylethyl)-4-(2-phenylethynyl)benzamide
CID 68723730
N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(hydroxymethyl)phenyl]ethynyl]benzamide
CID 130347602

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,4-dihydroxy-4-methyl-2-oxopentan-3-yl]-4-(2-phenylethynyl)benzamide?
The IUPAC name of N-[(3S)-1,4-dihydroxy-4-methyl-2-oxopentan-3-yl]-4-(2-phenylethynyl)benzamide (CID 58342757) is N-[(3S)-1,4-dihydroxy-4-methyl-2-oxopentan-3-yl]-4-(2-phenylethynyl)benzamide.
What is the SMILES notation for N-[(3S)-1,4-dihydroxy-4-methyl-2-oxopentan-3-yl]-4-(2-phenylethynyl)benzamide?
The canonical SMILES for N-[(3S)-1,4-dihydroxy-4-methyl-2-oxopentan-3-yl]-4-(2-phenylethynyl)benzamide is CC(C)(O)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)CO.
What is the InChIKey of N-[(3S)-1,4-dihydroxy-4-methyl-2-oxopentan-3-yl]-4-(2-phenylethynyl)benzamide?
The InChIKey is SGLJPLCCPNJGAT-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21NO4/c1-21(2,26)19(18(24)14-23)22-20(25)17-12-10-16(11-13-17)9-8-15-6-4-3-5-7-15/h3-7,10-13,19,23,26H,14H2,1-2H3,(H,22,25)/t19-/m1/s1.
What are the key properties of N-[(3S)-1,4-dihydroxy-4-methyl-2-oxopentan-3-yl]-4-(2-phenylethynyl)benzamide?
N-[(3S)-1,4-dihydroxy-4-methyl-2-oxopentan-3-yl]-4-(2-phenylethynyl)benzamide has a molecular weight of 351.40 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,4-dihydroxy-4-methyl-2-oxopentan-3-yl]-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 58342757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).