2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propanoic acid

C20H21F2NO4S — CID 145101886

IUPAC2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propanoic acid
SMILESCC(C(=O)O)c1cc(F)c(CN2CCC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C20H21F2NO4S/c1-13(20(24)25)16-11-17(21)15(10-18(16)22)12-23-9-5-8-19(28(23,26)27)14-6-3-2-4-7-14/h2-4,6-7,10-11,13,19H,5,8-9,12H2,1H3,(H,24,25)/t13?,19-/m1/s1
InChIKeyLMQSMNFQOUZNCI-GAGCMDECSA-N
MW409.45 g/mol
LogP3.82
Rot. Bonds5

About 2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propanoic acid

2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propanoic acid (PubChem CID 145101886) has the molecular formula C20H21F2NO4S and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propanoic acid
PubChem CID145101886
Molecular FormulaC20H21F2NO4S
Molecular Weight409.45 g/mol
Exact Mass409.12
IUPAC Name2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propanoic acid
SMILESCC(C(=O)O)c1cc(F)c(CN2CCC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C20H21F2NO4S/c1-13(20(24)25)16-11-17(21)15(10-18(16)22)12-23-9-5-8-19(28(23,26)27)14-6-3-2-4-7-14/h2-4,6-7,10-11,13,19H,5,8-9,12H2,1H3,(H,24,25)/t13?,19-/m1/s1
InChIKeyLMQSMNFQOUZNCI-GAGCMDECSA-N
XLogP3.82
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(N-(4-butylbenzyl)methylsulfonamido)heptanoic acid
CID 9820676
2-(4-(2-(N-(4-butylbenzyl)methylsulfonamido)ethyl)phenyl)acetic acid
CID 22246765
7-(N-(biphenyl-4-ylmethyl)methylsulfonamido)heptanoic acid
CID 22246983
3-(3-((N-(4-butylbenzyl)methylsulfonamido)methyl)phenyl)propanoic acid
CID 45271237
3-(3-((N-(4-tert-butylbenzyl)methylsulfonamido)methyl)phenyl)propanoic acid
CID 45271238
2-[1,1-Dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-1lambda6,2-benzothiazin-4-yl]acetic acid
CID 57395821
4-((N-(4-fluorobenzyl)phenylsulfonamido)methyl)-cyclohexanecarboxylic acid
CID 25205186
US9751873, Example 113
CID 118222938
US9751873, Example 119
CID 118222965
US9751873, Example 108
CID 118222998
US9751873, Example 110
CID 118223046
US9751873, Example 143
CID 118223050

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propanoic acid?
The IUPAC name of 2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propanoic acid (CID 145101886) is 2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propanoic acid?
The canonical SMILES for 2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propanoic acid is CC(C(=O)O)c1cc(F)c(CN2CCC[C@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of 2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propanoic acid?
The InChIKey is LMQSMNFQOUZNCI-GAGCMDECSA-N. The full InChI is InChI=1S/C20H21F2NO4S/c1-13(20(24)25)16-11-17(21)15(10-18(16)22)12-23-9-5-8-19(28(23,26)27)14-6-3-2-4-7-14/h2-4,6-7,10-11,13,19H,5,8-9,12H2,1H3,(H,24,25)/t13?,19-/m1/s1.
What are the key properties of 2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propanoic acid?
2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propanoic acid has a molecular weight of 409.45 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 145101886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).