[(4S)-4-(5-amino-2-fluorophenyl)-4-(benzoylcarbamoylamino)-2-methylidenepentyl] acetate

C22H24FN3O4 — CID 130409332

IUPAC[(4S)-4-(5-amino-2-fluorophenyl)-4-(benzoylcarbamoylamino)-2-methylidenepentyl] acetate
SMILESC=C(COC(C)=O)C[C@](C)(NC(=O)NC(=O)c1ccccc1)c1cc(N)ccc1F
InChIInChI=1S/C22H24FN3O4/c1-14(13-30-15(2)27)12-22(3,18-11-17(24)9-10-19(18)23)26-21(29)25-20(28)16-7-5-4-6-8-16/h4-11H,1,12-13,24H2,2-3H3,(H2,25,26,28,29)/t22-/m0/s1
InChIKeyDYBQXVJRWHVRIH-QFIPXVFZSA-N
MW413.45 g/mol
LogP3.27
Rot. Bonds7

About [(4S)-4-(5-amino-2-fluorophenyl)-4-(benzoylcarbamoylamino)-2-methylidenepentyl] acetate

[(4S)-4-(5-amino-2-fluorophenyl)-4-(benzoylcarbamoylamino)-2-methylidenepentyl] acetate (PubChem CID 130409332) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is [(4S)-4-(5-amino-2-fluorophenyl)-4-(benzoylcarbamoylamino)-2-methylidenepentyl] acetate.

Molecular Properties

Compound Name[(4S)-4-(5-amino-2-fluorophenyl)-4-(benzoylcarbamoylamino)-2-methylidenepentyl] acetate
PubChem CID130409332
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name[(4S)-4-(5-amino-2-fluorophenyl)-4-(benzoylcarbamoylamino)-2-methylidenepentyl] acetate
SMILESC=C(COC(C)=O)C[C@](C)(NC(=O)NC(=O)c1ccccc1)c1cc(N)ccc1F
InChIInChI=1S/C22H24FN3O4/c1-14(13-30-15(2)27)12-22(3,18-11-17(24)9-10-19(18)23)26-21(29)25-20(28)16-7-5-4-6-8-16/h4-11H,1,12-13,24H2,2-3H3,(H2,25,26,28,29)/t22-/m0/s1
InChIKeyDYBQXVJRWHVRIH-QFIPXVFZSA-N
XLogP3.27
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-2-(5-amino-2-fluorophenyl)-4-methylpent-4-en-2-yl]carbamate
CID 130409329
N-(trifluoromethylcarbamoyl)benzamide
CID 154349389
5-amino-2-fluoro-N-(2-methylprop-2-enyl)benzamide
CID 114615032
[(Z)-2,3-dihydroxy-3-phenylprop-2-enyl] acetate
CID 70189068
N-(ethylcarbamoyl)benzamide
CID 23273840
ethyl (5S)-5-amino-5-(5-amino-2-fluorophenyl)-2-methyl-3-oxohexanoate
CID 129131413
N-(5-amino-2-methoxyphenyl)sulfonylbenzamide
CID 154261942
4-amino-N-(phenoxymethylcarbamoyl)benzamide
CID 108888975
N-(4-benzamido-2,5-diethoxyphenyl)-4-fluoro-3-(trifluoromethyl)benzamide
CID 60594400
N-[(Z)-1-(3-chloro-4-fluoroanilino)-3-oxobut-1-en-2-yl]benzamide
CID 23247284
(2-benzamido-2-oxoethyl) 3-fluoro-4-methoxybenzoate
CID 8702579
methyl 3-benzamido-3-oxopropanoate
CID 11345054

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(5-amino-2-fluorophenyl)-4-(benzoylcarbamoylamino)-2-methylidenepentyl] acetate?
The IUPAC name of [(4S)-4-(5-amino-2-fluorophenyl)-4-(benzoylcarbamoylamino)-2-methylidenepentyl] acetate (CID 130409332) is [(4S)-4-(5-amino-2-fluorophenyl)-4-(benzoylcarbamoylamino)-2-methylidenepentyl] acetate.
What is the SMILES notation for [(4S)-4-(5-amino-2-fluorophenyl)-4-(benzoylcarbamoylamino)-2-methylidenepentyl] acetate?
The canonical SMILES for [(4S)-4-(5-amino-2-fluorophenyl)-4-(benzoylcarbamoylamino)-2-methylidenepentyl] acetate is C=C(COC(C)=O)C[C@](C)(NC(=O)NC(=O)c1ccccc1)c1cc(N)ccc1F.
What is the InChIKey of [(4S)-4-(5-amino-2-fluorophenyl)-4-(benzoylcarbamoylamino)-2-methylidenepentyl] acetate?
The InChIKey is DYBQXVJRWHVRIH-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-14(13-30-15(2)27)12-22(3,18-11-17(24)9-10-19(18)23)26-21(29)25-20(28)16-7-5-4-6-8-16/h4-11H,1,12-13,24H2,2-3H3,(H2,25,26,28,29)/t22-/m0/s1.
What are the key properties of [(4S)-4-(5-amino-2-fluorophenyl)-4-(benzoylcarbamoylamino)-2-methylidenepentyl] acetate?
[(4S)-4-(5-amino-2-fluorophenyl)-4-(benzoylcarbamoylamino)-2-methylidenepentyl] acetate has a molecular weight of 413.45 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(5-amino-2-fluorophenyl)-4-(benzoylcarbamoylamino)-2-methylidenepentyl] acetate is sourced from PubChem (CID 130409332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).