3-[4-[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid

C27H37N3O3S — CID 122586084

IUPAC3-[4-[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N(CC(C)C)CC(C)(C)O)c(Nc2ccc3nc(C)sc3c2)c1
InChIInChI=1S/C27H37N3O3S/c1-7-19(13-26(31)32)20-8-11-24(30(15-17(2)3)16-27(5,6)33)23(12-20)29-21-9-10-22-25(14-21)34-18(4)28-22/h8-12,14,17,19,29,33H,7,13,15-16H2,1-6H3,(H,31,32)
InChIKeyUZVYNSIPIYOFTD-UHFFFAOYSA-N
MW483.68 g/mol
LogP6.55
Rot. Bonds11

About 3-[4-[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid

3-[4-[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid (PubChem CID 122586084) has the molecular formula C27H37N3O3S and a molecular weight of 483.68 g/mol. Its IUPAC name is 3-[4-[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
PubChem CID122586084
Molecular FormulaC27H37N3O3S
Molecular Weight483.68 g/mol
Exact Mass483.26
IUPAC Name3-[4-[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N(CC(C)C)CC(C)(C)O)c(Nc2ccc3nc(C)sc3c2)c1
InChIInChI=1S/C27H37N3O3S/c1-7-19(13-26(31)32)20-8-11-24(30(15-17(2)3)16-27(5,6)33)23(12-20)29-21-9-10-22-25(14-21)34-18(4)28-22/h8-12,14,17,19,29,33H,7,13,15-16H2,1-6H3,(H,31,32)
InChIKeyUZVYNSIPIYOFTD-UHFFFAOYSA-N
XLogP6.55
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.68
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic 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-[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?
The IUPAC name of 3-[4-[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid (CID 122586084) is 3-[4-[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid.
What is the SMILES notation for 3-[4-[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?
The canonical SMILES for 3-[4-[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(N(CC(C)C)CC(C)(C)O)c(Nc2ccc3nc(C)sc3c2)c1.
What is the InChIKey of 3-[4-[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?
The InChIKey is UZVYNSIPIYOFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3S/c1-7-19(13-26(31)32)20-8-11-24(30(15-17(2)3)16-27(5,6)33)23(12-20)29-21-9-10-22-25(14-21)34-18(4)28-22/h8-12,14,17,19,29,33H,7,13,15-16H2,1-6H3,(H,31,32).
What are the key properties of 3-[4-[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?
3-[4-[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid has a molecular weight of 483.68 g/mol, XLogP of 6.55, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 122586084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).