2-[[(3S)-1,1-dioxothiolan-3-yl]-[(3-fluorophenyl)methyl]amino]acetic acid

C13H16FNO4S — CID 129365617

IUPAC2-[[(3S)-1,1-dioxothiolan-3-yl]-[(3-fluorophenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO4S/c14-11-3-1-2-10(6-11)7-15(8-13(16)17)12-4-5-20(18,19)9-12/h1-3,6,12H,4-5,7-9H2,(H,16,17)/t12-/m0/s1
InChIKeyKFKOJRNNUVYONP-LBPRGKRZSA-N
MW301.34 g/mol
LogP0.90
Rot. Bonds5

About 2-[[(3S)-1,1-dioxothiolan-3-yl]-[(3-fluorophenyl)methyl]amino]acetic acid

2-[[(3S)-1,1-dioxothiolan-3-yl]-[(3-fluorophenyl)methyl]amino]acetic acid (PubChem CID 129365617) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[[(3S)-1,1-dioxothiolan-3-yl]-[(3-fluorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-1,1-dioxothiolan-3-yl]-[(3-fluorophenyl)methyl]amino]acetic acid
PubChem CID129365617
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name2-[[(3S)-1,1-dioxothiolan-3-yl]-[(3-fluorophenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO4S/c14-11-3-1-2-10(6-11)7-15(8-13(16)17)12-4-5-20(18,19)9-12/h1-3,6,12H,4-5,7-9H2,(H,16,17)/t12-/m0/s1
InChIKeyKFKOJRNNUVYONP-LBPRGKRZSA-N
XLogP0.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2827731
2-(3-Fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 496375
Ethyl 2-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 51359655
3-Acetyl-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 362549
(2R,4R)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 728172
2-(2-Fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 496374
(2R,4R)-3-acetyl-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 670839
2-[2-(2-Fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoic acid
CID 24715613
2-[2-(2-Fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 24715625
Ethyl 2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 51359654
Ethyl 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 51359661
(R)-2-(2-Fluorophenyl)thiazolidine-4-carboxylic acid
CID 390358

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-[(3-fluorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-[(3-fluorophenyl)methyl]amino]acetic acid (CID 129365617) is 2-[[(3S)-1,1-dioxothiolan-3-yl]-[(3-fluorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-1,1-dioxothiolan-3-yl]-[(3-fluorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[(3S)-1,1-dioxothiolan-3-yl]-[(3-fluorophenyl)methyl]amino]acetic acid is O=C(O)CN(Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[(3S)-1,1-dioxothiolan-3-yl]-[(3-fluorophenyl)methyl]amino]acetic acid?
The InChIKey is KFKOJRNNUVYONP-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16FNO4S/c14-11-3-1-2-10(6-11)7-15(8-13(16)17)12-4-5-20(18,19)9-12/h1-3,6,12H,4-5,7-9H2,(H,16,17)/t12-/m0/s1.
What are the key properties of 2-[[(3S)-1,1-dioxothiolan-3-yl]-[(3-fluorophenyl)methyl]amino]acetic acid?
2-[[(3S)-1,1-dioxothiolan-3-yl]-[(3-fluorophenyl)methyl]amino]acetic acid has a molecular weight of 301.34 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1,1-dioxothiolan-3-yl]-[(3-fluorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 129365617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).