tert-butyl-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]carbamic acid

C29H39FN2O5S — CID 139528938

IUPACtert-butyl-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]carbamic acid
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(CN(C(=O)O)C(C)(C)C)CCOCC2)cc1F
InChIInChI=1S/C29H39FN2O5S/c1-21-10-13-26(22-8-6-5-7-9-22)38(35,36)32(21)19-23-11-12-24(18-25(23)30)29(14-16-37-17-15-29)20-31(27(33)34)28(2,3)4/h5-9,11-12,18,21,26H,10,13-17,19-20H2,1-4H3,(H,33,34)/t21-,26+/m0/s1
InChIKeyJYXZLQNYXSPTEP-HFZDXXHNSA-N
MW546.71 g/mol
LogP5.71
Rot. Bonds6

About tert-butyl-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]carbamic acid

tert-butyl-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]carbamic acid (PubChem CID 139528938) has the molecular formula C29H39FN2O5S and a molecular weight of 546.71 g/mol. Its IUPAC name is tert-butyl-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]carbamic acid
PubChem CID139528938
Molecular FormulaC29H39FN2O5S
Molecular Weight546.71 g/mol
Exact Mass546.26
IUPAC Nametert-butyl-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]carbamic acid
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(CN(C(=O)O)C(C)(C)C)CCOCC2)cc1F
InChIInChI=1S/C29H39FN2O5S/c1-21-10-13-26(22-8-6-5-7-9-22)38(35,36)32(21)19-23-11-12-24(18-25(23)30)29(14-16-37-17-15-29)20-31(27(33)34)28(2,3)4/h5-9,11-12,18,21,26H,10,13-17,19-20H2,1-4H3,(H,33,34)/t21-,26+/m0/s1
InChIKeyJYXZLQNYXSPTEP-HFZDXXHNSA-N
XLogP5.71
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]carbamic acid (CID 139528938) is tert-butyl-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]carbamic acid is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(CN(C(=O)O)C(C)(C)C)CCOCC2)cc1F.
What is the InChIKey of tert-butyl-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]carbamic acid?
The InChIKey is JYXZLQNYXSPTEP-HFZDXXHNSA-N. The full InChI is InChI=1S/C29H39FN2O5S/c1-21-10-13-26(22-8-6-5-7-9-22)38(35,36)32(21)19-23-11-12-24(18-25(23)30)29(14-16-37-17-15-29)20-31(27(33)34)28(2,3)4/h5-9,11-12,18,21,26H,10,13-17,19-20H2,1-4H3,(H,33,34)/t21-,26+/m0/s1.
What are the key properties of tert-butyl-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]carbamic acid?
tert-butyl-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]carbamic acid has a molecular weight of 546.71 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]carbamic acid is sourced from PubChem (CID 139528938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).