[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate

C16H20FNO5S — CID 8999083

IUPAC[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
SMILESC[C@@H](OC(=O)CCc1ccc(F)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20FNO5S/c1-11(16(20)18-14-8-9-24(21,22)10-14)23-15(19)7-4-12-2-5-13(17)6-3-12/h2-3,5-6,11,14H,4,7-10H2,1H3,(H,18,20)/t11-,14-/m1/s1
InChIKeyAAGUHSQCZUZGJC-BXUZGUMPSA-N
MW357.40 g/mol
LogP0.99
Rot. Bonds6

About [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate

[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate (PubChem CID 8999083) has the molecular formula C16H20FNO5S and a molecular weight of 357.40 g/mol. Its IUPAC name is [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Name[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
PubChem CID8999083
Molecular FormulaC16H20FNO5S
Molecular Weight357.40 g/mol
Exact Mass357.10
IUPAC Name[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
SMILESC[C@@H](OC(=O)CCc1ccc(F)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20FNO5S/c1-11(16(20)18-14-8-9-24(21,22)10-14)23-15(19)7-4-12-2-5-13(17)6-3-12/h2-3,5-6,11,14H,4,7-10H2,1H3,(H,18,20)/t11-,14-/m1/s1
InChIKeyAAGUHSQCZUZGJC-BXUZGUMPSA-N
XLogP0.99
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate
CID 9384099
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 9309237
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 8995433
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738252
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553461
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977380
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide
CID 41089096
[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-aminophenyl)propanoate
CID 61315262
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-tert-butylphenyl)propanoate
CID 8506853
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975363
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8938185
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8938210

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate?
The IUPAC name of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate (CID 8999083) is [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate.
What is the SMILES notation for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate?
The canonical SMILES for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate is C[C@@H](OC(=O)CCc1ccc(F)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate?
The InChIKey is AAGUHSQCZUZGJC-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H20FNO5S/c1-11(16(20)18-14-8-9-24(21,22)10-14)23-15(19)7-4-12-2-5-13(17)6-3-12/h2-3,5-6,11,14H,4,7-10H2,1H3,(H,18,20)/t11-,14-/m1/s1.
What are the key properties of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate?
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate has a molecular weight of 357.40 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 8999083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).