[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate

C17H22FNO3S2 — CID 7963134

IUPAC[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESC[C@@H](OC(=O)CCCC[C@@H]1CCSS1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H22FNO3S2/c1-12(17(21)19-14-8-6-13(18)7-9-14)22-16(20)5-3-2-4-15-10-11-23-24-15/h6-9,12,15H,2-5,10-11H2,1H3,(H,19,21)/t12-,15-/m1/s1
InChIKeyFEVCALJHPMBUDO-IUODEOHRSA-N
MW371.50 g/mol
LogP4.41
Rot. Bonds8

About [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate (PubChem CID 7963134) has the molecular formula C17H22FNO3S2 and a molecular weight of 371.50 g/mol. Its IUPAC name is [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate
PubChem CID7963134
Molecular FormulaC17H22FNO3S2
Molecular Weight371.50 g/mol
Exact Mass371.10
IUPAC Name[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESC[C@@H](OC(=O)CCCC[C@@H]1CCSS1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H22FNO3S2/c1-12(17(21)19-14-8-6-13(18)7-9-14)22-16(20)5-3-2-4-15-10-11-23-24-15/h6-9,12,15H,2-5,10-11H2,1H3,(H,19,21)/t12-,15-/m1/s1
InChIKeyFEVCALJHPMBUDO-IUODEOHRSA-N
XLogP4.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 8883150
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 8882863
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 8883461
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963109
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 8883480
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate
CID 39751757
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 7962685
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7762043
(2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate
CID 59617501
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759142
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695547

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate?
The IUPAC name of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate (CID 7963134) is [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate?
The canonical SMILES for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate is C[C@@H](OC(=O)CCCC[C@@H]1CCSS1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate?
The InChIKey is FEVCALJHPMBUDO-IUODEOHRSA-N. The full InChI is InChI=1S/C17H22FNO3S2/c1-12(17(21)19-14-8-6-13(18)7-9-14)22-16(20)5-3-2-4-15-10-11-23-24-15/h6-9,12,15H,2-5,10-11H2,1H3,(H,19,21)/t12-,15-/m1/s1.
What are the key properties of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate?
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate has a molecular weight of 371.50 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 7963134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).