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

C16H22F2N2O4 — CID 150060123

IUPACN-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]-3,4-difluorobenzamide
SMILESC[C@@H](CNC(=O)[C@H](O)C(C)(C)CO)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H22F2N2O4/c1-9(7-19-15(24)13(22)16(2,3)8-21)20-14(23)10-4-5-11(17)12(18)6-10/h4-6,9,13,21-22H,7-8H2,1-3H3,(H,19,24)(H,20,23)/t9-,13-/m0/s1
InChIKeyDNCRXFMDBKAHTO-ZANVPECISA-N
MW344.36 g/mol
LogP0.58
Rot. Bonds7

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

N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]-3,4-difluorobenzamide (PubChem CID 150060123) has the molecular formula C16H22F2N2O4 and a molecular weight of 344.36 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]-3,4-difluorobenzamide
PubChem CID150060123
Molecular FormulaC16H22F2N2O4
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC NameN-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]-3,4-difluorobenzamide
SMILESC[C@@H](CNC(=O)[C@H](O)C(C)(C)CO)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H22F2N2O4/c1-9(7-19-15(24)13(22)16(2,3)8-21)20-14(23)10-4-5-11(17)12(18)6-10/h4-6,9,13,21-22H,7-8H2,1-3H3,(H,19,24)(H,20,23)/t9-,13-/m0/s1
InChIKeyDNCRXFMDBKAHTO-ZANVPECISA-N
XLogP0.58
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-cyano-N-[(2S)-1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide
CID 164703486
N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide
CID 154966994
N-(1-chloropropan-2-yl)-3,4-difluorobenzamide
CID 114299407
(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid
CID 42254634
3,4-difluoro-N-(3-oxobutan-2-yl)benzamide
CID 64996859
(2R)-N-[(2R)-4-(5-chloro-2-fluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 163573593
(2S)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane
CID 163616030
N-(2,3-dihydroxypropyl)-3,4-difluorobenzamide
CID 66176013
N-(2-aminopropyl)-3,4-difluorobenzamide
CID 63732931
3,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)benzamide
CID 113254979
3-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzamide
CID 79031074
3,4-difluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 103920331

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]-3,4-difluorobenzamide?
The IUPAC name of N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]-3,4-difluorobenzamide (CID 150060123) is N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]-3,4-difluorobenzamide is C[C@@H](CNC(=O)[C@H](O)C(C)(C)CO)NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]-3,4-difluorobenzamide?
The InChIKey is DNCRXFMDBKAHTO-ZANVPECISA-N. The full InChI is InChI=1S/C16H22F2N2O4/c1-9(7-19-15(24)13(22)16(2,3)8-21)20-14(23)10-4-5-11(17)12(18)6-10/h4-6,9,13,21-22H,7-8H2,1-3H3,(H,19,24)(H,20,23)/t9-,13-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]-3,4-difluorobenzamide?
N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]-3,4-difluorobenzamide has a molecular weight of 344.36 g/mol, XLogP of 0.58, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 150060123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).