3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid

C27H27FN4O5S — CID 118170198

About 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid

3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid (PubChem CID 118170198) has the molecular formula C27H27FN4O5S and a molecular weight of 538.60 g/mol. Its IUPAC name is 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
• PubChem CID: 118170198
• Molecular Formula: C27H27FN4O5S
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.17
• IUPAC Name: 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
• SMILES: Cc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2F)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O
• InChI: InChI=1S/C27H27FN4O5S/c1-16-8-9-18(21(13-25(33)34)20-10-11-22-27(26(20)28)29-30-31(22)3)12-19(16)15-32-14-17(2)37-23-6-4-5-7-24(23)38(32,35)36/h4-12,17,21H,13-15H2,1-3H3,(H,33,34)/t17-,21?/m1/s1
• InChIKey: ZHDBZJLNJLJQMN-OQHSHRKDSA-N
• XLogP: 3.99
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?

The IUPAC name of 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid (CID 118170198) is 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?

The canonical SMILES for 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid is Cc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2F)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O.

What is the InChIKey of 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?

The InChIKey is ZHDBZJLNJLJQMN-OQHSHRKDSA-N. The full InChI is InChI=1S/C27H27FN4O5S/c1-16-8-9-18(21(13-25(33)34)20-10-11-22-27(26(20)28)29-30-31(22)3)12-19(16)15-32-14-17(2)37-23-6-4-5-7-24(23)38(32,35)36/h4-12,17,21H,13-15H2,1-3H3,(H,33,34)/t17-,21?/m1/s1.

What are the key properties of 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?

3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 538.60 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 118170198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).