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

C20H26N2O4S — CID 119232304

IUPAC2-[(4-ethoxyphenyl)methyl]-3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
SMILESCCCc1nc(C)c(C(=O)NCC(Cc2ccc(OCC)cc2)C(=O)O)s1
InChIInChI=1S/C20H26N2O4S/c1-4-6-17-22-13(3)18(27-17)19(23)21-12-15(20(24)25)11-14-7-9-16(10-8-14)26-5-2/h7-10,15H,4-6,11-12H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyPKPFMKBEEYLJRP-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.48
Rot. Bonds10

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

2-[(4-ethoxyphenyl)methyl]-3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]propanoic acid (PubChem CID 119232304) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
PubChem CID119232304
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name2-[(4-ethoxyphenyl)methyl]-3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
SMILESCCCc1nc(C)c(C(=O)NCC(Cc2ccc(OCC)cc2)C(=O)O)s1
InChIInChI=1S/C20H26N2O4S/c1-4-6-17-22-13(3)18(27-17)19(23)21-12-15(20(24)25)11-14-7-9-16(10-8-14)26-5-2/h7-10,15H,4-6,11-12H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyPKPFMKBEEYLJRP-UHFFFAOYSA-N
XLogP3.48
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid
CID 119232009
2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
2-[[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242818
2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232112
2-[(4-ethoxyphenyl)methyl]-3-(furan-2-carbonylamino)propanoic acid
CID 119232251
2-[(4-ethoxyphenyl)methyl]-3-[(2-phenoxyacetyl)amino]propanoic acid
CID 119232217
2-[(4-ethoxyphenyl)methyl]-3-[(1-propylpyrazole-4-carbonyl)amino]propanoic acid
CID 120524941
2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid
CID 119231907
2-[(4-ethoxyphenyl)methyl]-3-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]propanoic acid
CID 119232157
2-[(4-ethoxyphenyl)methyl]-3-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid
CID 119232158
2-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232019
2-benzyl-3-[[2-(4-ethoxyphenoxy)acetyl]amino]propanoic acid
CID 119233936

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]propanoic acid (CID 119232304) is 2-[(4-ethoxyphenyl)methyl]-3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]propanoic acid is CCCc1nc(C)c(C(=O)NCC(Cc2ccc(OCC)cc2)C(=O)O)s1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The InChIKey is PKPFMKBEEYLJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-4-6-17-22-13(3)18(27-17)19(23)21-12-15(20(24)25)11-14-7-9-16(10-8-14)26-5-2/h7-10,15H,4-6,11-12H2,1-3H3,(H,21,23)(H,24,25).
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
2-[(4-ethoxyphenyl)methyl]-3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]propanoic acid has a molecular weight of 390.51 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119232304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).