2-[(3,5-dimethoxyphenyl)methyl-[3-(oxolan-2-yl)propanoyl]amino]acetic acid

C18H25NO6 — CID 119197613

IUPAC2-[(3,5-dimethoxyphenyl)methyl-[3-(oxolan-2-yl)propanoyl]amino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)C(=O)CCC2CCCO2)cc(OC)c1
InChIInChI=1S/C18H25NO6/c1-23-15-8-13(9-16(10-15)24-2)11-19(12-18(21)22)17(20)6-5-14-4-3-7-25-14/h8-10,14H,3-7,11-12H2,1-2H3,(H,21,22)
InChIKeyGKJIBDQPMCIMJT-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.08
Rot. Bonds9

About 2-[(3,5-dimethoxyphenyl)methyl-[3-(oxolan-2-yl)propanoyl]amino]acetic acid

2-[(3,5-dimethoxyphenyl)methyl-[3-(oxolan-2-yl)propanoyl]amino]acetic acid (PubChem CID 119197613) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methyl-[3-(oxolan-2-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methyl-[3-(oxolan-2-yl)propanoyl]amino]acetic acid
PubChem CID119197613
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name2-[(3,5-dimethoxyphenyl)methyl-[3-(oxolan-2-yl)propanoyl]amino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)C(=O)CCC2CCCO2)cc(OC)c1
InChIInChI=1S/C18H25NO6/c1-23-15-8-13(9-16(10-15)24-2)11-19(12-18(21)22)17(20)6-5-14-4-3-7-25-14/h8-10,14H,3-7,11-12H2,1-2H3,(H,21,22)
InChIKeyGKJIBDQPMCIMJT-UHFFFAOYSA-N
XLogP2.08
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-dimethoxyphenyl)methyl-[3-(oxan-4-yloxy)propanoyl]amino]acetic acid
CID 120518117
2-[carboxymethyl-[3-(oxan-2-yl)propanoyl]amino]acetic acid
CID 63951112
2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid
CID 119197558
1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 115785484
2-[(3,5-dimethoxyphenyl)methyl-(5-methyloxolane-2-carbonyl)amino]acetic acid
CID 120518081
2-[cyclopropyl-[3-[(2S)-oxolan-2-yl]propanoyl]amino]acetic acid
CID 93332934
2-[(3,5-dimethoxyphenyl)methyl-(3-thiophen-3-ylpropanoyl)amino]acetic acid
CID 119197524
2-[(3,5-dimethoxyphenyl)methyl-[3-(1,3-thiazol-2-yl)propanoyl]amino]acetic acid
CID 119197724
2-[(3,5-dimethoxyphenyl)methyl-[2-(3-methoxyphenyl)acetyl]amino]acetic acid
CID 119197685
2-[[2-(butanoylamino)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid
CID 119197704
2-[(3,5-dimethoxyphenyl)methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid
CID 119197598
1-(3-methoxyphenyl)-4-(oxolan-2-yl)butan-1-one
CID 65167309

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl-[3-(oxolan-2-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl-[3-(oxolan-2-yl)propanoyl]amino]acetic acid (CID 119197613) is 2-[(3,5-dimethoxyphenyl)methyl-[3-(oxolan-2-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methyl-[3-(oxolan-2-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methyl-[3-(oxolan-2-yl)propanoyl]amino]acetic acid is COc1cc(CN(CC(=O)O)C(=O)CCC2CCCO2)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methyl-[3-(oxolan-2-yl)propanoyl]amino]acetic acid?
The InChIKey is GKJIBDQPMCIMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-23-15-8-13(9-16(10-15)24-2)11-19(12-18(21)22)17(20)6-5-14-4-3-7-25-14/h8-10,14H,3-7,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-[(3,5-dimethoxyphenyl)methyl-[3-(oxolan-2-yl)propanoyl]amino]acetic acid?
2-[(3,5-dimethoxyphenyl)methyl-[3-(oxolan-2-yl)propanoyl]amino]acetic acid has a molecular weight of 351.40 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methyl-[3-(oxolan-2-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 119197613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).