2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonyl]amino]acetic acid

C26H31FN2O6S — CID 118232663

About 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonyl]amino]acetic acid

2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonyl]amino]acetic acid (PubChem CID 118232663) has the molecular formula C26H31FN2O6S and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonyl]amino]acetic acid
• PubChem CID: 118232663
• Molecular Formula: C26H31FN2O6S
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.19
• IUPAC Name: 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonyl]amino]acetic acid
• SMILES: C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(=O)NCC(=O)O)CCOCC2)cc1F
• InChI: InChI=1S/C26H31FN2O6S/c1-18-7-10-23(19-5-3-2-4-6-19)36(33,34)29(18)17-20-8-9-21(15-22(20)27)26(11-13-35-14-12-26)25(32)28-16-24(30)31/h2-6,8-9,15,18,23H,7,10-14,16-17H2,1H3,(H,28,32)(H,30,31)/t18-,23+/m0/s1
• InChIKey: JGMMLIGOFDCABG-FDDCHVKYSA-N
• XLogP: 3.13
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonyl]amino]acetic acid (CID 118232663) is 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonyl]amino]acetic acid is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(=O)NCC(=O)O)CCOCC2)cc1F.

What is the InChIKey of 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonyl]amino]acetic acid?

The InChIKey is JGMMLIGOFDCABG-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H31FN2O6S/c1-18-7-10-23(19-5-3-2-4-6-19)36(33,34)29(18)17-20-8-9-21(15-22(20)27)26(11-13-35-14-12-26)25(32)28-16-24(30)31/h2-6,8-9,15,18,23H,7,10-14,16-17H2,1H3,(H,28,32)(H,30,31)/t18-,23+/m0/s1.

What are the key properties of 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonyl]amino]acetic acid?

2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonyl]amino]acetic acid has a molecular weight of 518.61 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 118232663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).