3-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]propanoic acid

C17H20N2O3S — CID 119232469

IUPAC3-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]propanoic acid
SMILESCCc1ccc(-c2nc(CC(=O)N(C)CCC(=O)O)cs2)cc1
InChIInChI=1S/C17H20N2O3S/c1-3-12-4-6-13(7-5-12)17-18-14(11-23-17)10-15(20)19(2)9-8-16(21)22/h4-7,11H,3,8-10H2,1-2H3,(H,21,22)
InChIKeyMYDJYACWCVDLGH-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.85
Rot. Bonds7

About 3-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]propanoic acid

3-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]propanoic acid (PubChem CID 119232469) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]propanoic acid
PubChem CID119232469
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name3-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]propanoic acid
SMILESCCc1ccc(-c2nc(CC(=O)N(C)CCC(=O)O)cs2)cc1
InChIInChI=1S/C17H20N2O3S/c1-3-12-4-6-13(7-5-12)17-18-14(11-23-17)10-15(20)19(2)9-8-16(21)22/h4-7,11H,3,8-10H2,1-2H3,(H,21,22)
InChIKeyMYDJYACWCVDLGH-UHFFFAOYSA-N
XLogP2.85
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 82032610
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 18593828
3-[methyl-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 82032651
4-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 119170578
5-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119221877
3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]-methylamino]propanoic acid
CID 119233037
3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid
CID 119206740
3-[[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid
CID 119207484
[2-(N-methylanilino)-2-oxoethyl] 2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetate
CID 8609749
3-[methyl-[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
CID 119232998
2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 39159753
5-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 159789278

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]propanoic acid (CID 119232469) is 3-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]propanoic acid is CCc1ccc(-c2nc(CC(=O)N(C)CCC(=O)O)cs2)cc1.
What is the InChIKey of 3-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]propanoic acid?
The InChIKey is MYDJYACWCVDLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-3-12-4-6-13(7-5-12)17-18-14(11-23-17)10-15(20)19(2)9-8-16(21)22/h4-7,11H,3,8-10H2,1-2H3,(H,21,22).
What are the key properties of 3-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]propanoic acid?
3-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]propanoic acid has a molecular weight of 332.43 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 119232469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).