2-[[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid

C18H22N2O3S — CID 119242818

IUPAC2-[[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCCc1nc(C)c(C(=O)NCC(Cc2cccc(C)c2)C(=O)O)s1
InChIInChI=1S/C18H22N2O3S/c1-4-15-20-12(3)16(24-15)17(21)19-10-14(18(22)23)9-13-7-5-6-11(2)8-13/h5-8,14H,4,9-10H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyHFPBGPQMUDTGOI-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.00
Rot. Bonds7

About 2-[[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid

2-[[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 119242818) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-[[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID119242818
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name2-[[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCCc1nc(C)c(C(=O)NCC(Cc2cccc(C)c2)C(=O)O)s1
InChIInChI=1S/C18H22N2O3S/c1-4-15-20-12(3)16(24-15)17(21)19-10-14(18(22)23)9-13-7-5-6-11(2)8-13/h5-8,14H,4,9-10H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyHFPBGPQMUDTGOI-UHFFFAOYSA-N
XLogP3.00
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-ethoxyphenyl)methyl]-3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 119232304
2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243155
2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526712
2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120687688
2-[[[4-(dimethylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526723
2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243234
2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243123
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 122107909
2-benzyl-3-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 119233508
2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 119242930
2-[(3-methylphenyl)methyl]-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 119242821

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 119242818) is 2-[[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is CCc1nc(C)c(C(=O)NCC(Cc2cccc(C)c2)C(=O)O)s1.
What is the InChIKey of 2-[[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is HFPBGPQMUDTGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-4-15-20-12(3)16(24-15)17(21)19-10-14(18(22)23)9-13-7-5-6-11(2)8-13/h5-8,14H,4,9-10H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 2-[[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
2-[[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 346.45 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 119242818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).