2-[(2-methoxyphenyl)methyl]-3-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid

C21H23N3O4 — CID 122108251

IUPAC2-[(2-methoxyphenyl)methyl]-3-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid
SMILESCOc1ccccc1CC(CNC(=O)Cc1nn(C)c2ccccc12)C(=O)O
InChIInChI=1S/C21H23N3O4/c1-24-18-9-5-4-8-16(18)17(23-24)12-20(25)22-13-15(21(26)27)11-14-7-3-6-10-19(14)28-2/h3-10,15H,11-13H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyGTKAZGIISNIFDP-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.18
Rot. Bonds8

About 2-[(2-methoxyphenyl)methyl]-3-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid

2-[(2-methoxyphenyl)methyl]-3-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid (PubChem CID 122108251) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]-3-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]-3-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid
PubChem CID122108251
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name2-[(2-methoxyphenyl)methyl]-3-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid
SMILESCOc1ccccc1CC(CNC(=O)Cc1nn(C)c2ccccc12)C(=O)O
InChIInChI=1S/C21H23N3O4/c1-24-18-9-5-4-8-16(18)17(23-24)12-20(25)22-13-15(21(26)27)11-14-7-3-6-10-19(14)28-2/h3-10,15H,11-13H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyGTKAZGIISNIFDP-UHFFFAOYSA-N
XLogP2.18
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1H-indazole-3-carbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 170858615
2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533146
(2R)-2-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid
CID 122107924
2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533106
2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
CID 120533112
2-[(2-methoxyphenyl)methyl]-3-(spiro[2.2]pentane-2-carbonylamino)propanoic acid
CID 122108247
3-methyl-2-[[2-(1-methylindazol-3-yl)acetyl]amino]butanoic acid
CID 122107082
2-[(cyclooctanecarbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533111
(2R)-2-[[[2-(4-acetamidophenyl)sulfanylacetyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 97259493
2-[(2-methoxyphenyl)methyl]-3-[(3-propan-2-yloxypyridine-2-carbonyl)amino]propanoic acid
CID 120533126
2-[(2-methoxyphenyl)methyl]-3-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 120533150
2-[(2-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 120533076

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]-3-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]-3-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid (CID 122108251) is 2-[(2-methoxyphenyl)methyl]-3-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]-3-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]-3-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid is COc1ccccc1CC(CNC(=O)Cc1nn(C)c2ccccc12)C(=O)O.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]-3-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid?
The InChIKey is GTKAZGIISNIFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-24-18-9-5-4-8-16(18)17(23-24)12-20(25)22-13-15(21(26)27)11-14-7-3-6-10-19(14)28-2/h3-10,15H,11-13H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 2-[(2-methoxyphenyl)methyl]-3-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid?
2-[(2-methoxyphenyl)methyl]-3-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid has a molecular weight of 381.43 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]-3-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 122108251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).