2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoic acid

C21H23F2NO4S — CID 121432505

IUPAC2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C21H23F2NO4S/c1-13-8-9-20(15-6-4-3-5-7-15)29(27,28)24(13)12-16-10-19(23)17(11-18(16)22)14(2)21(25)26/h3-7,10-11,13-14,20H,8-9,12H2,1-2H3,(H,25,26)/t13-,14?,20+/m0/s1
InChIKeyCDKZFKIUZDCAPF-YFCRFVGBSA-N
MW423.48 g/mol
LogP4.21
Rot. Bonds5

About 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoic acid

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoic acid (PubChem CID 121432505) has the molecular formula C21H23F2NO4S and a molecular weight of 423.48 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoic acid
PubChem CID121432505
Molecular FormulaC21H23F2NO4S
Molecular Weight423.48 g/mol
Exact Mass423.13
IUPAC Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C21H23F2NO4S/c1-13-8-9-20(15-6-4-3-5-7-15)29(27,28)24(13)12-16-10-19(23)17(11-18(16)22)14(2)21(25)26/h3-7,10-11,13-14,20H,8-9,12H2,1-2H3,(H,25,26)/t13-,14?,20+/m0/s1
InChIKeyCDKZFKIUZDCAPF-YFCRFVGBSA-N
XLogP4.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoic acid with MolForge

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Related Compounds

2-(4-(2-(N-(4-butylbenzyl)methylsulfonamido)ethyl)phenyl)acetic acid
CID 22246765
7-(N-(biphenyl-4-ylmethyl)methylsulfonamido)heptanoic acid
CID 22246983
4-Methyl-2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25269062
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol
CID 118222973
3-(3-((N-(4-butylbenzyl)methylsulfonamido)methyl)phenyl)propanoic acid
CID 45271237
US9751873, Example 113
CID 118222938
US9751873, Example 139
CID 118222950
US9751873, Example 119
CID 118222965
US9751873, Example 132
CID 118222990
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-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoic acid (CID 121432505) is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoic acid is CC(C(=O)O)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoic acid?
The InChIKey is CDKZFKIUZDCAPF-YFCRFVGBSA-N. The full InChI is InChI=1S/C21H23F2NO4S/c1-13-8-9-20(15-6-4-3-5-7-15)29(27,28)24(13)12-16-10-19(23)17(11-18(16)22)14(2)21(25)26/h3-7,10-11,13-14,20H,8-9,12H2,1-2H3,(H,25,26)/t13-,14?,20+/m0/s1.
What are the key properties of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoic acid?
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 423.48 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 121432505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).