3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-4-methoxybutanoic acid

C27H36FN3O3S — CID 122586581

IUPAC3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-4-methoxybutanoic acid
SMILESCOCC(CC(=O)O)c1cc(F)c(N(CC(C)C)CC(C)C)c(Nc2ccc3nc(C)sc3c2)c1
InChIInChI=1S/C27H36FN3O3S/c1-16(2)13-31(14-17(3)4)27-22(28)9-19(20(15-34-6)11-26(32)33)10-24(27)30-21-7-8-23-25(12-21)35-18(5)29-23/h7-10,12,16-17,20,30H,11,13-15H2,1-6H3,(H,32,33)
InChIKeyGRUAKLSVGVJRTL-UHFFFAOYSA-N
MW501.67 g/mol
LogP6.81
Rot. Bonds12

About 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-4-methoxybutanoic acid

3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-4-methoxybutanoic acid (PubChem CID 122586581) has the molecular formula C27H36FN3O3S and a molecular weight of 501.67 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-4-methoxybutanoic acid
PubChem CID122586581
Molecular FormulaC27H36FN3O3S
Molecular Weight501.67 g/mol
Exact Mass501.25
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-4-methoxybutanoic acid
SMILESCOCC(CC(=O)O)c1cc(F)c(N(CC(C)C)CC(C)C)c(Nc2ccc3nc(C)sc3c2)c1
InChIInChI=1S/C27H36FN3O3S/c1-16(2)13-31(14-17(3)4)27-22(28)9-19(20(15-34-6)11-26(32)33)10-24(27)30-21-7-8-23-25(12-21)35-18(5)29-23/h7-10,12,16-17,20,30H,11,13-15H2,1-6H3,(H,32,33)
InChIKeyGRUAKLSVGVJRTL-UHFFFAOYSA-N
XLogP6.81
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-4-methoxybutanoic acid?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-4-methoxybutanoic acid (CID 122586581) is 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-4-methoxybutanoic acid?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-4-methoxybutanoic acid is COCC(CC(=O)O)c1cc(F)c(N(CC(C)C)CC(C)C)c(Nc2ccc3nc(C)sc3c2)c1.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-4-methoxybutanoic acid?
The InChIKey is GRUAKLSVGVJRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O3S/c1-16(2)13-31(14-17(3)4)27-22(28)9-19(20(15-34-6)11-26(32)33)10-24(27)30-21-7-8-23-25(12-21)35-18(5)29-23/h7-10,12,16-17,20,30H,11,13-15H2,1-6H3,(H,32,33).
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-4-methoxybutanoic acid?
3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-4-methoxybutanoic acid has a molecular weight of 501.67 g/mol, XLogP of 6.81, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 122586581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).