N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide

C17H26FN2O5P — CID 154966994

IUPACN-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide
SMILESCOc1cc(C(=O)NC(C)CNC(=O)C(O)C(C)(C)CO)c(P)cc1F
InChIInChI=1S/C17H26FN2O5P/c1-9(7-19-16(24)14(22)17(2,3)8-21)20-15(23)10-5-12(25-4)11(18)6-13(10)26/h5-6,9,14,21-22H,7-8,26H2,1-4H3,(H,19,24)(H,20,23)
InChIKeyAJHMEJRGXYIOJB-UHFFFAOYSA-N
MW388.38 g/mol
LogP-0.05
Rot. Bonds8

About N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide

N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide (PubChem CID 154966994) has the molecular formula C17H26FN2O5P and a molecular weight of 388.38 g/mol. Its IUPAC name is N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide.

Molecular Properties

Compound NameN-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide
PubChem CID154966994
Molecular FormulaC17H26FN2O5P
Molecular Weight388.38 g/mol
Exact Mass388.16
IUPAC NameN-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide
SMILESCOc1cc(C(=O)NC(C)CNC(=O)C(O)C(C)(C)CO)c(P)cc1F
InChIInChI=1S/C17H26FN2O5P/c1-9(7-19-16(24)14(22)17(2,3)8-21)20-15(23)10-5-12(25-4)11(18)6-13(10)26/h5-6,9,14,21-22H,7-8,26H2,1-4H3,(H,19,24)(H,20,23)
InChIKeyAJHMEJRGXYIOJB-UHFFFAOYSA-N
XLogP-0.05
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide 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-cyano-N-[(2S)-1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide
CID 164703486
(2S)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane
CID 163616030
(2R)-N-[(2R)-4-(5-chloro-2-fluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 163573593
4-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-3-methoxybenzamide
CID 81284566
N-(4-aminobutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 81283356
4-chloro-2-fluoro-N-[1-(2-methoxyphenoxy)propan-2-yl]benzamide
CID 133160972
N-[(2S)-1-aminopropan-2-yl]-2,4,5-trimethoxybenzamide
CID 98541747
3-fluoro-4-methoxy-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]benzamide
CID 100611701
3-tert-butyl-N-[(2S)-2-[(3-tert-butyl-2-hydroxy-5-methylbenzoyl)amino]propyl]-2-hydroxy-5-methylbenzamide
CID 140974902
2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid
CID 168638584
N-[2-(tert-butylamino)propyl]-4-chloro-5-cyano-2-methoxybenzamide
CID 70424999

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide?
The IUPAC name of N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide (CID 154966994) is N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide.
What is the SMILES notation for N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide?
The canonical SMILES for N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide is COc1cc(C(=O)NC(C)CNC(=O)C(O)C(C)(C)CO)c(P)cc1F.
What is the InChIKey of N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide?
The InChIKey is AJHMEJRGXYIOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN2O5P/c1-9(7-19-16(24)14(22)17(2,3)8-21)20-15(23)10-5-12(25-4)11(18)6-13(10)26/h5-6,9,14,21-22H,7-8,26H2,1-4H3,(H,19,24)(H,20,23).
What are the key properties of N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide?
N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide has a molecular weight of 388.38 g/mol, XLogP of -0.05, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide is sourced from PubChem (CID 154966994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).