3-[[4-[[(2,4-difluorophenyl)methyl-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid

C29H27F2N3O3S — CID 67489195

IUPAC3-[[4-[[(2,4-difluorophenyl)methyl-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCCc1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)Cc3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C29H27F2N3O3S/c1-2-19-3-7-21(8-4-19)26-18-38-29(33-26)34(17-23-11-12-24(30)15-25(23)31)16-20-5-9-22(10-6-20)28(37)32-14-13-27(35)36/h3-12,15,18H,2,13-14,16-17H2,1H3,(H,32,37)(H,35,36)
InChIKeySAYXFMSKSNERJH-UHFFFAOYSA-N
MW535.62 g/mol
LogP6.06
Rot. Bonds11

About 3-[[4-[[(2,4-difluorophenyl)methyl-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[(2,4-difluorophenyl)methyl-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 67489195) has the molecular formula C29H27F2N3O3S and a molecular weight of 535.62 g/mol. Its IUPAC name is 3-[[4-[[(2,4-difluorophenyl)methyl-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(2,4-difluorophenyl)methyl-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
PubChem CID67489195
Molecular FormulaC29H27F2N3O3S
Molecular Weight535.62 g/mol
Exact Mass535.17
IUPAC Name3-[[4-[[(2,4-difluorophenyl)methyl-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCCc1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)Cc3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C29H27F2N3O3S/c1-2-19-3-7-21(8-4-19)26-18-38-29(33-26)34(17-23-11-12-24(30)15-25(23)31)16-20-5-9-22(10-6-20)28(37)32-14-13-27(35)36/h3-12,15,18H,2,13-14,16-17H2,1H3,(H,32,37)(H,35,36)
InChIKeySAYXFMSKSNERJH-UHFFFAOYSA-N
XLogP6.06
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2,4-difluorophenyl)methyl-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(2,4-difluorophenyl)methyl-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (CID 67489195) is 3-[[4-[[(2,4-difluorophenyl)methyl-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(2,4-difluorophenyl)methyl-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(2,4-difluorophenyl)methyl-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is CCc1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)Cc3ccc(F)cc3F)n2)cc1.
What is the InChIKey of 3-[[4-[[(2,4-difluorophenyl)methyl-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is SAYXFMSKSNERJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O3S/c1-2-19-3-7-21(8-4-19)26-18-38-29(33-26)34(17-23-11-12-24(30)15-25(23)31)16-20-5-9-22(10-6-20)28(37)32-14-13-27(35)36/h3-12,15,18H,2,13-14,16-17H2,1H3,(H,32,37)(H,35,36).
What are the key properties of 3-[[4-[[(2,4-difluorophenyl)methyl-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[(2,4-difluorophenyl)methyl-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 535.62 g/mol, XLogP of 6.06, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(2,4-difluorophenyl)methyl-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67489195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).