2-[(4-ethoxyphenyl)methyl]-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid

C21H29N3O4 — CID 119232130

IUPAC2-[(4-ethoxyphenyl)methyl]-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)CCc2c(C)nn(C)c2C)C(=O)O)cc1
InChIInChI=1S/C21H29N3O4/c1-5-28-18-8-6-16(7-9-18)12-17(21(26)27)13-22-20(25)11-10-19-14(2)23-24(4)15(19)3/h6-9,17H,5,10-13H2,1-4H3,(H,22,25)(H,26,27)
InChIKeyXDMUVRBSMDVMHM-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.43
Rot. Bonds10

About 2-[(4-ethoxyphenyl)methyl]-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid

2-[(4-ethoxyphenyl)methyl]-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid (PubChem CID 119232130) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
PubChem CID119232130
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name2-[(4-ethoxyphenyl)methyl]-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)CCc2c(C)nn(C)c2C)C(=O)O)cc1
InChIInChI=1S/C21H29N3O4/c1-5-28-18-8-6-16(7-9-18)12-17(21(26)27)13-22-20(25)11-10-19-14(2)23-24(4)15(19)3/h6-9,17H,5,10-13H2,1-4H3,(H,22,25)(H,26,27)
InChIKeyXDMUVRBSMDVMHM-UHFFFAOYSA-N
XLogP2.43
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232145
2-[(4-ethoxyphenyl)methyl]-3-[(2-phenoxyacetyl)amino]propanoic acid
CID 119232217
2-benzyl-3-[[2-(4-ethoxyphenoxy)acetyl]amino]propanoic acid
CID 119233936
2-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232019
N-[2-(4-methylphenoxy)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 38449993
N-[(2R)-2-hydroxypropyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 83031321
2-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 120524919
2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232112
2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid
CID 119231907
2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
2-[(4-ethoxyphenyl)methyl]-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 119232040
2-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119231915

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid (CID 119232130) is 2-[(4-ethoxyphenyl)methyl]-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid is CCOc1ccc(CC(CNC(=O)CCc2c(C)nn(C)c2C)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid?
The InChIKey is XDMUVRBSMDVMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-5-28-18-8-6-16(7-9-18)12-17(21(26)27)13-22-20(25)11-10-19-14(2)23-24(4)15(19)3/h6-9,17H,5,10-13H2,1-4H3,(H,22,25)(H,26,27).
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid?
2-[(4-ethoxyphenyl)methyl]-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid has a molecular weight of 387.48 g/mol, XLogP of 2.43, 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-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 119232130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).