(2S)-3,3-dimethyl-2-[[4-[4-[[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]amino]phenyl]benzoyl]amino]butanoic acid

C26H23F3N4O3S — CID 58270604

IUPAC(2S)-3,3-dimethyl-2-[[4-[4-[[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]amino]phenyl]benzoyl]amino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ncc(C(F)(F)F)cc4s3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H23F3N4O3S/c1-25(2,3)20(23(35)36)32-22(34)16-6-4-14(5-7-16)15-8-10-18(11-9-15)31-24-33-21-19(37-24)12-17(13-30-21)26(27,28)29/h4-13,20H,1-3H3,(H,32,34)(H,35,36)(H,30,31,33)/t20-/m1/s1
InChIKeyVDEPIOSNLSCSML-HXUWFJFHSA-N
MW528.56 g/mol
LogP6.35
Rot. Bonds6

About (2S)-3,3-dimethyl-2-[[4-[4-[[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]amino]phenyl]benzoyl]amino]butanoic acid

(2S)-3,3-dimethyl-2-[[4-[4-[[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]amino]phenyl]benzoyl]amino]butanoic acid (PubChem CID 58270604) has the molecular formula C26H23F3N4O3S and a molecular weight of 528.56 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[4-[4-[[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]amino]phenyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[4-[4-[[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]amino]phenyl]benzoyl]amino]butanoic acid
PubChem CID58270604
Molecular FormulaC26H23F3N4O3S
Molecular Weight528.56 g/mol
Exact Mass528.14
IUPAC Name(2S)-3,3-dimethyl-2-[[4-[4-[[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]amino]phenyl]benzoyl]amino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ncc(C(F)(F)F)cc4s3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H23F3N4O3S/c1-25(2,3)20(23(35)36)32-22(34)16-6-4-14(5-7-16)15-8-10-18(11-9-15)31-24-33-21-19(37-24)12-17(13-30-21)26(27,28)29/h4-13,20H,1-3H3,(H,32,34)(H,35,36)(H,30,31,33)/t20-/m1/s1
InChIKeyVDEPIOSNLSCSML-HXUWFJFHSA-N
XLogP6.35
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3,3-dimethyl-2-[[4-[4-[[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]amino]phenyl]benzoyl]amino]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

methane;2,2,2-trifluoroacetic acid;(2S)-2-[[4-[4-[[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]amino]phenyl]benzoyl]amino]pentanoic acid
CID 159907042
methane;(2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[4,5-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 161410976
(2S)-2-[[2-fluoro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3,3-dimethylbutanoic acid;methane
CID 159048816
(2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid
CID 59009702
(2R)-3,3-dimethyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 103926700
4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid
CID 7147094
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
CID 123432770
(2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 93054892
(2,2,2-trifluoroacetyl) (2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoate
CID 87519358
(2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]propanoic acid;methane
CID 157351343
(2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 73349048
(2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926824

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[[4-[4-[[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]amino]phenyl]benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[[4-[4-[[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]amino]phenyl]benzoyl]amino]butanoic acid (CID 58270604) is (2S)-3,3-dimethyl-2-[[4-[4-[[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]amino]phenyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[4-[4-[[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]amino]phenyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[4-[4-[[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]amino]phenyl]benzoyl]amino]butanoic acid is CC(C)(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ncc(C(F)(F)F)cc4s3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[4-[4-[[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]amino]phenyl]benzoyl]amino]butanoic acid?
The InChIKey is VDEPIOSNLSCSML-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H23F3N4O3S/c1-25(2,3)20(23(35)36)32-22(34)16-6-4-14(5-7-16)15-8-10-18(11-9-15)31-24-33-21-19(37-24)12-17(13-30-21)26(27,28)29/h4-13,20H,1-3H3,(H,32,34)(H,35,36)(H,30,31,33)/t20-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[4-[4-[[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]amino]phenyl]benzoyl]amino]butanoic acid?
(2S)-3,3-dimethyl-2-[[4-[4-[[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]amino]phenyl]benzoyl]amino]butanoic acid has a molecular weight of 528.56 g/mol, XLogP of 6.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[4-[4-[[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]amino]phenyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 58270604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).