4-[4-[4-[[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]benzoic acid

C25H21F2N3O6 — CID 87085086

IUPAC4-[4-[4-[[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]benzoic acid
SMILESCC(=O)NC(C)(C(F)F)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(C(=O)O)cc2)cc1)C(=O)NO
InChIInChI=1S/C25H21F2N3O6/c1-15(31)29-25(2,24(26)27)20(22(33)30-36)28-21(32)18-11-7-16(8-12-18)5-3-4-6-17-9-13-19(14-10-17)23(34)35/h7-14,20,24,36H,1-2H3,(H,28,32)(H,29,31)(H,30,33)(H,34,35)/t20-,25?/m1/s1
InChIKeyAEVCRSZOVGTNHL-VGOKPJQXSA-N
MW497.45 g/mol
LogP1.55
Rot. Bonds7

About 4-[4-[4-[[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]benzoic acid

4-[4-[4-[[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]benzoic acid (PubChem CID 87085086) has the molecular formula C25H21F2N3O6 and a molecular weight of 497.45 g/mol. Its IUPAC name is 4-[4-[4-[[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-[[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]benzoic acid
PubChem CID87085086
Molecular FormulaC25H21F2N3O6
Molecular Weight497.45 g/mol
Exact Mass497.14
IUPAC Name4-[4-[4-[[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]benzoic acid
SMILESCC(=O)NC(C)(C(F)F)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(C(=O)O)cc2)cc1)C(=O)NO
InChIInChI=1S/C25H21F2N3O6/c1-15(31)29-25(2,24(26)27)20(22(33)30-36)28-21(32)18-11-7-16(8-12-18)5-3-4-6-17-9-13-19(14-10-17)23(34)35/h7-14,20,24,36H,1-2H3,(H,28,32)(H,29,31)(H,30,33)(H,34,35)/t20-,25?/m1/s1
InChIKeyAEVCRSZOVGTNHL-VGOKPJQXSA-N
XLogP1.55
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 51.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-({4-[(3r)-3-Amino-4-(2,4,5-Trifluorophenyl)butanoyl]-1,4-Diazepan-1-Yl}carbonyl)benzoic Acid
CID 25021195
4-[4-[(3R)-3-azaniumyl-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoate
CID 44629730
4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
CID 11854301
N-{(S)-2-Methyl-1-[(S)-2-(3,3,4,4,4-pentafluoro-1-isopropyl-2-oxo-butylcarbamoyl)-pyrrolidine-1-carbonyl]-propyl}-terephthalamic acid
CID 44360133
4-(4-{3-[2-(3-Trifluoromethyl-benzoylamino)-acetylamino]-azetidin-1-yl}-cyclohexyl)-benzoic acid
CID 49763686
4-[[(4-Carboxyphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 132019621
4-[(4-Trifluoromethyl-benzoylamino)-methyl]-benzoic acid
CID 729657
4-({2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-ylcarbamoyl}-methyl)-benzoic acid
CID 9985199
4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoic acid;hydrochloride
CID 44571896
4-[[[(2S)-1-(3-amino-4-phenylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 49796932
4-[[[(2S)-1-[3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 49796937
4-[[[(2S)-1-[3-amino-4-(3,4-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 49796939

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]benzoic acid?
The IUPAC name of 4-[4-[4-[[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]benzoic acid (CID 87085086) is 4-[4-[4-[[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]benzoic acid.
What is the SMILES notation for 4-[4-[4-[[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]benzoic acid?
The canonical SMILES for 4-[4-[4-[[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]benzoic acid is CC(=O)NC(C)(C(F)F)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(C(=O)O)cc2)cc1)C(=O)NO.
What is the InChIKey of 4-[4-[4-[[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]benzoic acid?
The InChIKey is AEVCRSZOVGTNHL-VGOKPJQXSA-N. The full InChI is InChI=1S/C25H21F2N3O6/c1-15(31)29-25(2,24(26)27)20(22(33)30-36)28-21(32)18-11-7-16(8-12-18)5-3-4-6-17-9-13-19(14-10-17)23(34)35/h7-14,20,24,36H,1-2H3,(H,28,32)(H,29,31)(H,30,33)(H,34,35)/t20-,25?/m1/s1.
What are the key properties of 4-[4-[4-[[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]benzoic acid?
4-[4-[4-[[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]benzoic acid has a molecular weight of 497.45 g/mol, XLogP of 1.55, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]benzoic acid is sourced from PubChem (CID 87085086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).