3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid

C30H29F3N4O3S — CID 142846087

IUPAC3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(N)c1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C30H29F3N4O3S/c1-29(2,34)22-11-13-24(14-12-22)37(17-19-3-5-21(6-4-19)27(40)35-16-15-26(38)39)28-36-25(18-41-28)20-7-9-23(10-8-20)30(31,32)33/h3-14,18H,15-17,34H2,1-2H3,(H,35,40)(H,38,39)
InChIKeyYEOAAXFAPAYNTQ-UHFFFAOYSA-N
MW582.65 g/mol
LogP6.57
Rot. Bonds10

About 3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 142846087) has the molecular formula C30H29F3N4O3S and a molecular weight of 582.65 g/mol. Its IUPAC name is 3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid
PubChem CID142846087
Molecular FormulaC30H29F3N4O3S
Molecular Weight582.65 g/mol
Exact Mass582.19
IUPAC Name3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(N)c1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C30H29F3N4O3S/c1-29(2,34)22-11-13-24(14-12-22)37(17-19-3-5-21(6-4-19)27(40)35-16-15-26(38)39)28-36-25(18-41-28)20-7-9-23(10-8-20)30(31,32)33/h3-14,18H,15-17,34H2,1-2H3,(H,35,40)(H,38,39)
InChIKeyYEOAAXFAPAYNTQ-UHFFFAOYSA-N
XLogP6.57
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.65
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-aminoethanol;3-[[4-[[N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 11758592
3-[[4-[(3-bromophenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
CID 20775858
3-[[4-[(4-ethoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
CID 67489219
3-[[4-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid
CID 22496509
3-[[4-[[N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid
CID 142846203
3-[[4-[(4-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
CID 142846224
3-[[4-[[N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 22496521
3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid;ethane
CID 142846212
3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(2,2,2-trifluoroethyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 67489199
3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid
CID 20775956
4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoic acid
CID 42637599
3-[[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(9H-fluoren-2-ylmethyl)amino]benzoyl]amino]propanoic acid
CID 22496457

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid (CID 142846087) is 3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid is CC(C)(N)c1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of 3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is YEOAAXFAPAYNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O3S/c1-29(2,34)22-11-13-24(14-12-22)37(17-19-3-5-21(6-4-19)27(40)35-16-15-26(38)39)28-36-25(18-41-28)20-7-9-23(10-8-20)30(31,32)33/h3-14,18H,15-17,34H2,1-2H3,(H,35,40)(H,38,39).
What are the key properties of 3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 582.65 g/mol, XLogP of 6.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 142846087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).