[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate

C17H21F2NO3S2 — CID 8883150

IUPAC[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESC[C@H](OC(=O)CCCC[C@H]1CCSS1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C17H21F2NO3S2/c1-11(17(22)20-15-7-6-12(18)10-14(15)19)23-16(21)5-3-2-4-13-8-9-24-25-13/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,20,22)/t11-,13-/m0/s1
InChIKeySQASOUSVGCJUDA-AAEUAGOBSA-N
MW389.49 g/mol
LogP4.55
Rot. Bonds8

About [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate (PubChem CID 8883150) has the molecular formula C17H21F2NO3S2 and a molecular weight of 389.49 g/mol. Its IUPAC name is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
PubChem CID8883150
Molecular FormulaC17H21F2NO3S2
Molecular Weight389.49 g/mol
Exact Mass389.09
IUPAC Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESC[C@H](OC(=O)CCCC[C@H]1CCSS1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C17H21F2NO3S2/c1-11(17(22)20-15-7-6-12(18)10-14(15)19)23-16(21)5-3-2-4-13-8-9-24-25-13/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,20,22)/t11-,13-/m0/s1
InChIKeySQASOUSVGCJUDA-AAEUAGOBSA-N
XLogP4.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.55
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

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963134
[(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
methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate
CID 59487840
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 55420276
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384506
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 8957330
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate
CID 9308353
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55423916
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 9305861

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate (CID 8883150) is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The canonical SMILES for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate is C[C@H](OC(=O)CCCC[C@H]1CCSS1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The InChIKey is SQASOUSVGCJUDA-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H21F2NO3S2/c1-11(17(22)20-15-7-6-12(18)10-14(15)19)23-16(21)5-3-2-4-13-8-9-24-25-13/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,20,22)/t11-,13-/m0/s1.
What are the key properties of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate has a molecular weight of 389.49 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 8883150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).