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

C31H36FN3O2S — CID 122586247

IUPAC3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanoic acid
SMILESCc1nc2ccc(Nc3cc(C(CC(=O)O)c4ccccc4)cc(F)c3N(CC(C)C)CC(C)C)cc2s1
InChIInChI=1S/C31H36FN3O2S/c1-19(2)17-35(18-20(3)4)31-26(32)13-23(25(16-30(36)37)22-9-7-6-8-10-22)14-28(31)34-24-11-12-27-29(15-24)38-21(5)33-27/h6-15,19-20,25,34H,16-18H2,1-5H3,(H,36,37)
InChIKeyZEJFXNMQMRQRTA-UHFFFAOYSA-N
MW533.71 g/mol
LogP8.21
Rot. Bonds11

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

3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanoic acid (PubChem CID 122586247) has the molecular formula C31H36FN3O2S and a molecular weight of 533.71 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanoic acid
PubChem CID122586247
Molecular FormulaC31H36FN3O2S
Molecular Weight533.71 g/mol
Exact Mass533.25
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanoic acid
SMILESCc1nc2ccc(Nc3cc(C(CC(=O)O)c4ccccc4)cc(F)c3N(CC(C)C)CC(C)C)cc2s1
InChIInChI=1S/C31H36FN3O2S/c1-19(2)17-35(18-20(3)4)31-26(32)13-23(25(16-30(36)37)22-9-7-6-8-10-22)14-28(31)34-24-11-12-27-29(15-24)38-21(5)33-27/h6-15,19-20,25,34H,16-18H2,1-5H3,(H,36,37)
InChIKeyZEJFXNMQMRQRTA-UHFFFAOYSA-N
XLogP8.21
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-3-phenylpropanoic acid?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanoic acid (CID 122586247) is 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanoic 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]-3-phenylpropanoic acid?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanoic acid is Cc1nc2ccc(Nc3cc(C(CC(=O)O)c4ccccc4)cc(F)c3N(CC(C)C)CC(C)C)cc2s1.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanoic acid?
The InChIKey is ZEJFXNMQMRQRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O2S/c1-19(2)17-35(18-20(3)4)31-26(32)13-23(25(16-30(36)37)22-9-7-6-8-10-22)14-28(31)34-24-11-12-27-29(15-24)38-21(5)33-27/h6-15,19-20,25,34H,16-18H2,1-5H3,(H,36,37).
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanoic acid?
3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanoic acid has a molecular weight of 533.71 g/mol, XLogP of 8.21, 11 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3-phenylpropanoic acid is sourced from PubChem (CID 122586247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).