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

C26H31F2NO4S — CID 139528810

IUPAC2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methyl]butanoic acid
SMILESCCC(CC1(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)CC1)C(=O)O
InChIInChI=1S/C26H31F2NO4S/c1-3-18(25(30)31)15-26(11-12-26)21-14-22(27)20(13-23(21)28)16-29-17(2)9-10-24(34(29,32)33)19-7-5-4-6-8-19/h4-8,13-14,17-18,24H,3,9-12,15-16H2,1-2H3,(H,30,31)/t17-,18?,24+/m0/s1
InChIKeyHCJFFMHGUNGWEN-RDIXDNMASA-N
MW491.60 g/mol
LogP5.55
Rot. Bonds8

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

2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methyl]butanoic acid (PubChem CID 139528810) has the molecular formula C26H31F2NO4S and a molecular weight of 491.60 g/mol. Its IUPAC name is 2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methyl]butanoic acid
PubChem CID139528810
Molecular FormulaC26H31F2NO4S
Molecular Weight491.60 g/mol
Exact Mass491.19
IUPAC Name2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methyl]butanoic acid
SMILESCCC(CC1(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)CC1)C(=O)O
InChIInChI=1S/C26H31F2NO4S/c1-3-18(25(30)31)15-26(11-12-26)21-14-22(27)20(13-23(21)28)16-29-17(2)9-10-24(34(29,32)33)19-7-5-4-6-8-19/h4-8,13-14,17-18,24H,3,9-12,15-16H2,1-2H3,(H,30,31)/t17-,18?,24+/m0/s1
InChIKeyHCJFFMHGUNGWEN-RDIXDNMASA-N
XLogP5.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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3-(3-((N-(4-tert-butylbenzyl)methylsulfonamido)methyl)phenyl)propanoic acid
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US9751873, Example 108
CID 118222998
US9751873, Example 110
CID 118223046
US9751873, Example 143
CID 118223050
US9751873, Example 118
CID 118223067
US9751873, Example 103
CID 118223069
US9751873, Example 120
CID 118223105
US9751873, Example 106
CID 118223130
US9751873, Example 130
CID 118223131
US9751873, Example 102
CID 118230691

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methyl]butanoic acid?
The IUPAC name of 2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methyl]butanoic acid (CID 139528810) is 2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methyl]butanoic acid?
The canonical SMILES for 2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methyl]butanoic acid is CCC(CC1(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)CC1)C(=O)O.
What is the InChIKey of 2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methyl]butanoic acid?
The InChIKey is HCJFFMHGUNGWEN-RDIXDNMASA-N. The full InChI is InChI=1S/C26H31F2NO4S/c1-3-18(25(30)31)15-26(11-12-26)21-14-22(27)20(13-23(21)28)16-29-17(2)9-10-24(34(29,32)33)19-7-5-4-6-8-19/h4-8,13-14,17-18,24H,3,9-12,15-16H2,1-2H3,(H,30,31)/t17-,18?,24+/m0/s1.
What are the key properties of 2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methyl]butanoic acid?
2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methyl]butanoic acid has a molecular weight of 491.60 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methyl]butanoic acid is sourced from PubChem (CID 139528810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).