3-cyano-N-[(2S)-1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide

C17H23N3O4 — CID 164703486

IUPAC3-cyano-N-[(2S)-1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide
SMILESC[C@@H](CNC(=O)C(O)C(C)(C)CO)NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H23N3O4/c1-11(9-19-16(24)14(22)17(2,3)10-21)20-15(23)13-6-4-5-12(7-13)8-18/h4-7,11,14,21-22H,9-10H2,1-3H3,(H,19,24)(H,20,23)/t11-,14?/m0/s1
InChIKeyHLDLBKKNLFCFHA-ZSOXZCCMSA-N
MW333.39 g/mol
LogP0.17
Rot. Bonds7

About 3-cyano-N-[(2S)-1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide

3-cyano-N-[(2S)-1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide (PubChem CID 164703486) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[(2S)-1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide
PubChem CID164703486
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name3-cyano-N-[(2S)-1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide
SMILESC[C@@H](CNC(=O)C(O)C(C)(C)CO)NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H23N3O4/c1-11(9-19-16(24)14(22)17(2,3)10-21)20-15(23)13-6-4-5-12(7-13)8-18/h4-7,11,14,21-22H,9-10H2,1-3H3,(H,19,24)(H,20,23)/t11-,14?/m0/s1
InChIKeyHLDLBKKNLFCFHA-ZSOXZCCMSA-N
XLogP0.17
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-cyano-N-[(2S)-1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide with MolForge

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Related Compounds

N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]-3,4-difluorobenzamide
CID 150060123
3-ethynyl-N-[(2S)-1-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide
CID 154979680
3-cyano-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46820237
3-cyano-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 28831529
3-cyano-N-(2,4-dimethylpentan-3-yl)benzamide
CID 24961543
3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906072
N-(2-bromopropyl)-3-cyanobenzamide
CID 114308516
3-cyano-N-(2,2-diphenylpropyl)benzamide
CID 16567575
N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-cyanobenzamide
CID 51948764
3-cyano-N-[(1R)-1-cyclopropylethyl]benzamide
CID 51547055
3-cyano-N-[(1S)-1-cyclopropylethyl]benzamide
CID 51547056
3-cyano-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107859806

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2S)-1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide?
The IUPAC name of 3-cyano-N-[(2S)-1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide (CID 164703486) is 3-cyano-N-[(2S)-1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[(2S)-1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide?
The canonical SMILES for 3-cyano-N-[(2S)-1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide is C[C@@H](CNC(=O)C(O)C(C)(C)CO)NC(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-[(2S)-1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide?
The InChIKey is HLDLBKKNLFCFHA-ZSOXZCCMSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-11(9-19-16(24)14(22)17(2,3)10-21)20-15(23)13-6-4-5-12(7-13)8-18/h4-7,11,14,21-22H,9-10H2,1-3H3,(H,19,24)(H,20,23)/t11-,14?/m0/s1.
What are the key properties of 3-cyano-N-[(2S)-1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide?
3-cyano-N-[(2S)-1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide has a molecular weight of 333.39 g/mol, XLogP of 0.17, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2S)-1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide is sourced from PubChem (CID 164703486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).