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

C27H27FN4O5S — CID 118170350

IUPAC3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCc1c(C(CC(=O)O)c2ccc(F)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)ccc2c1nnn2C
InChIInChI=1S/C27H27FN4O5S/c1-16-14-32(38(35,36)25-7-5-4-6-24(25)37-16)15-19-12-18(8-10-22(19)28)21(13-26(33)34)20-9-11-23-27(17(20)2)29-30-31(23)3/h4-12,16,21H,13-15H2,1-3H3,(H,33,34)/t16-,21?/m1/s1
InChIKeyCYYQUZIQAPCJLW-UJONTBEJSA-N
MW538.60 g/mol
LogP3.99
Rot. Bonds6

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

3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid (PubChem CID 118170350) has the molecular formula C27H27FN4O5S and a molecular weight of 538.60 g/mol. Its IUPAC name is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
PubChem CID118170350
Molecular FormulaC27H27FN4O5S
Molecular Weight538.60 g/mol
Exact Mass538.17
IUPAC Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCc1c(C(CC(=O)O)c2ccc(F)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)ccc2c1nnn2C
InChIInChI=1S/C27H27FN4O5S/c1-16-14-32(38(35,36)25-7-5-4-6-24(25)37-16)15-19-12-18(8-10-22(19)28)21(13-26(33)34)20-9-11-23-27(17(20)2)29-30-31(23)3/h4-12,16,21H,13-15H2,1-3H3,(H,33,34)/t16-,21?/m1/s1
InChIKeyCYYQUZIQAPCJLW-UJONTBEJSA-N
XLogP3.99
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-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-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid (CID 118170350) is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-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-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-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-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid is Cc1c(C(CC(=O)O)c2ccc(F)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)ccc2c1nnn2C.
What is the InChIKey of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?
The InChIKey is CYYQUZIQAPCJLW-UJONTBEJSA-N. The full InChI is InChI=1S/C27H27FN4O5S/c1-16-14-32(38(35,36)25-7-5-4-6-24(25)37-16)15-19-12-18(8-10-22(19)28)21(13-26(33)34)20-9-11-23-27(17(20)2)29-30-31(23)3/h4-12,16,21H,13-15H2,1-3H3,(H,33,34)/t16-,21?/m1/s1.
What are the key properties of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-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-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-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 118170350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).