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

C16H20FNO5S — CID 9384099

IUPAC[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate
SMILESC[C@H](OC(=O)CCc1ccccc1F)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20FNO5S/c1-11(16(20)18-13-8-9-24(21,22)10-13)23-15(19)7-6-12-4-2-3-5-14(12)17/h2-5,11,13H,6-10H2,1H3,(H,18,20)/t11-,13-/m0/s1
InChIKeyBVXMSNDBVBSGIV-AAEUAGOBSA-N
MW357.40 g/mol
LogP0.99
Rot. Bonds6

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

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate (PubChem CID 9384099) has the molecular formula C16H20FNO5S and a molecular weight of 357.40 g/mol. Its IUPAC name is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate.

Molecular Properties

Compound Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate
PubChem CID9384099
Molecular FormulaC16H20FNO5S
Molecular Weight357.40 g/mol
Exact Mass357.10
IUPAC Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate
SMILESC[C@H](OC(=O)CCc1ccccc1F)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20FNO5S/c1-11(16(20)18-13-8-9-24(21,22)10-13)23-15(19)7-6-12-4-2-3-5-14(12)17/h2-5,11,13H,6-10H2,1H3,(H,18,20)/t11-,13-/m0/s1
InChIKeyBVXMSNDBVBSGIV-AAEUAGOBSA-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

[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8999083
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate
CID 9384132
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977380
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 9309237
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383523
[(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
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738252
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735948
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959430
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959431
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate
CID 9310643

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate?
The IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate (CID 9384099) is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate.
What is the SMILES notation for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate?
The canonical SMILES for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate is C[C@H](OC(=O)CCc1ccccc1F)C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate?
The InChIKey is BVXMSNDBVBSGIV-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H20FNO5S/c1-11(16(20)18-13-8-9-24(21,22)10-13)23-15(19)7-6-12-4-2-3-5-14(12)17/h2-5,11,13H,6-10H2,1H3,(H,18,20)/t11-,13-/m0/s1.
What are the key properties of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate?
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2-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 [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate is sourced from PubChem (CID 9384099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).