2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid

C17H25NO5 — CID 120533146

IUPAC2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1CC(CNC(=O)CCC(C)OC)C(=O)O
InChIInChI=1S/C17H25NO5/c1-12(22-2)8-9-16(19)18-11-14(17(20)21)10-13-6-4-5-7-15(13)23-3/h4-7,12,14H,8-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyXMRACQZHGCZJGH-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.87
Rot. Bonds10

About 2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid

2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid (PubChem CID 120533146) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
PubChem CID120533146
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1CC(CNC(=O)CCC(C)OC)C(=O)O
InChIInChI=1S/C17H25NO5/c1-12(22-2)8-9-16(19)18-11-14(17(20)21)10-13-6-4-5-7-15(13)23-3/h4-7,12,14H,8-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyXMRACQZHGCZJGH-UHFFFAOYSA-N
XLogP1.87
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
CID 120533112
4-hydroxy-2-[(2-methoxyphenyl)methyl]butanoic acid
CID 79419076
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]-4-phenylbutanoic acid
CID 79422266
2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533106
2-[(2-methoxyphenyl)methyl]-3-[(3-propan-2-yloxypyridine-2-carbonyl)amino]propanoic acid
CID 120533126
2-[(2-methoxyphenyl)methyl]-3-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid
CID 122108251
2-[(2-methoxyphenyl)methyl]-3-(spiro[2.2]pentane-2-carbonylamino)propanoic acid
CID 122108247
2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119232164
2-[[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533166
2-[(1H-indazole-3-carbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 170858615

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid?
The IUPAC name of 2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid (CID 120533146) is 2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid is COc1ccccc1CC(CNC(=O)CCC(C)OC)C(=O)O.
What is the InChIKey of 2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid?
The InChIKey is XMRACQZHGCZJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-12(22-2)8-9-16(19)18-11-14(17(20)21)10-13-6-4-5-7-15(13)23-3/h4-7,12,14H,8-11H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid?
2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid has a molecular weight of 323.39 g/mol, XLogP of 1.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 120533146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).