3-[[4-[(4-tert-butyl-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid

C34H39N3O3S — CID 22496395

IUPAC3-[[4-[(4-tert-butyl-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C34H39N3O3S/c1-33(2,3)26-13-11-24(12-14-26)29-22-41-32(36-29)37(28-17-15-27(16-18-28)34(4,5)6)21-23-7-9-25(10-8-23)31(40)35-20-19-30(38)39/h7-18,22H,19-21H2,1-6H3,(H,35,40)(H,38,39)
InChIKeyXKENBIHIHWFSFY-UHFFFAOYSA-N
MW569.77 g/mol
LogP7.95
Rot. Bonds9

About 3-[[4-[(4-tert-butyl-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid

3-[[4-[(4-tert-butyl-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid (PubChem CID 22496395) has the molecular formula C34H39N3O3S and a molecular weight of 569.77 g/mol. Its IUPAC name is 3-[[4-[(4-tert-butyl-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-tert-butyl-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
PubChem CID22496395
Molecular FormulaC34H39N3O3S
Molecular Weight569.77 g/mol
Exact Mass569.27
IUPAC Name3-[[4-[(4-tert-butyl-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C34H39N3O3S/c1-33(2,3)26-13-11-24(12-14-26)29-22-41-32(36-29)37(28-17-15-27(16-18-28)34(4,5)6)21-23-7-9-25(10-8-23)31(40)35-20-19-30(38)39/h7-18,22H,19-21H2,1-6H3,(H,35,40)(H,38,39)
InChIKeyXKENBIHIHWFSFY-UHFFFAOYSA-N
XLogP7.95
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.77
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Aminothiazole, 1
CID 9871912
beta-Alanine, N-[4-[[[4-(4-chlorophenyl)-2-thiazolyl][4-(trifluoromethyl)phenyl]amino]methyl]benzoyl]-
CID 9985258
Aminothiazole, 16
CID 10030697
Aminothiazole, 10
CID 10257629
Aminothiazole, 23
CID 20775792
Aminothiazole, 25
CID 20776097
Aminothiazole, 4
CID 22496371
Aminothiazole, 2
CID 22496412
Aminothiazole, 5
CID 22496431
Aminothiazole, 21
CID 22496451
Aminothiazole, 24
CID 22496457
Aminothiazole, 7
CID 22496459

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-tert-butyl-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(4-tert-butyl-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid (CID 22496395) is 3-[[4-[(4-tert-butyl-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4-tert-butyl-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(4-tert-butyl-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid is CC(C)(C)c1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C(C)(C)C)cc3)n2)cc1.
What is the InChIKey of 3-[[4-[(4-tert-butyl-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
The InChIKey is XKENBIHIHWFSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O3S/c1-33(2,3)26-13-11-24(12-14-26)29-22-41-32(36-29)37(28-17-15-27(16-18-28)34(4,5)6)21-23-7-9-25(10-8-23)31(40)35-20-19-30(38)39/h7-18,22H,19-21H2,1-6H3,(H,35,40)(H,38,39).
What are the key properties of 3-[[4-[(4-tert-butyl-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
3-[[4-[(4-tert-butyl-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid has a molecular weight of 569.77 g/mol, XLogP of 7.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-tert-butyl-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22496395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).