2-[(3,5-dimethoxyphenyl)methyl-[3-(oxan-4-yloxy)propanoyl]amino]acetic acid

C19H27NO7 — CID 120518117

IUPAC2-[(3,5-dimethoxyphenyl)methyl-[3-(oxan-4-yloxy)propanoyl]amino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)C(=O)CCOC2CCOCC2)cc(OC)c1
InChIInChI=1S/C19H27NO7/c1-24-16-9-14(10-17(11-16)25-2)12-20(13-19(22)23)18(21)5-8-27-15-3-6-26-7-4-15/h9-11,15H,3-8,12-13H2,1-2H3,(H,22,23)
InChIKeyJYKTVWXOAKNEOP-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.70
Rot. Bonds10

About 2-[(3,5-dimethoxyphenyl)methyl-[3-(oxan-4-yloxy)propanoyl]amino]acetic acid

2-[(3,5-dimethoxyphenyl)methyl-[3-(oxan-4-yloxy)propanoyl]amino]acetic acid (PubChem CID 120518117) has the molecular formula C19H27NO7 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methyl-[3-(oxan-4-yloxy)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methyl-[3-(oxan-4-yloxy)propanoyl]amino]acetic acid
PubChem CID120518117
Molecular FormulaC19H27NO7
Molecular Weight381.43 g/mol
Exact Mass381.18
IUPAC Name2-[(3,5-dimethoxyphenyl)methyl-[3-(oxan-4-yloxy)propanoyl]amino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)C(=O)CCOC2CCOCC2)cc(OC)c1
InChIInChI=1S/C19H27NO7/c1-24-16-9-14(10-17(11-16)25-2)12-20(13-19(22)23)18(21)5-8-27-15-3-6-26-7-4-15/h9-11,15H,3-8,12-13H2,1-2H3,(H,22,23)
InChIKeyJYKTVWXOAKNEOP-UHFFFAOYSA-N
XLogP1.70
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,5-dimethoxyphenyl)methyl-[3-(oxolan-2-yl)propanoyl]amino]acetic acid
CID 119197613
2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid
CID 119197558
2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid
CID 119197642
2-[(3,5-dimethoxyphenyl)methyl-(5-methyloxolane-2-carbonyl)amino]acetic acid
CID 120518081
2-[(3,5-dimethoxyphenyl)methyl-(2-ethoxyacetyl)amino]acetic acid
CID 119197506
N-(3-aminopropyl)-N-benzyl-3-(oxan-4-yloxy)propanamide
CID 120648101
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-(3,5-dimethoxyphenyl)propanoyl-(2-methoxyethyl)amino]acetic acid
CID 119189335
2-[(3,5-dimethoxyphenyl)methyl-[3-(1H-indol-5-yl)propanoyl]amino]acetic acid
CID 120518080

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl-[3-(oxan-4-yloxy)propanoyl]amino]acetic acid?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl-[3-(oxan-4-yloxy)propanoyl]amino]acetic acid (CID 120518117) is 2-[(3,5-dimethoxyphenyl)methyl-[3-(oxan-4-yloxy)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methyl-[3-(oxan-4-yloxy)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methyl-[3-(oxan-4-yloxy)propanoyl]amino]acetic acid is COc1cc(CN(CC(=O)O)C(=O)CCOC2CCOCC2)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methyl-[3-(oxan-4-yloxy)propanoyl]amino]acetic acid?
The InChIKey is JYKTVWXOAKNEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO7/c1-24-16-9-14(10-17(11-16)25-2)12-20(13-19(22)23)18(21)5-8-27-15-3-6-26-7-4-15/h9-11,15H,3-8,12-13H2,1-2H3,(H,22,23).
What are the key properties of 2-[(3,5-dimethoxyphenyl)methyl-[3-(oxan-4-yloxy)propanoyl]amino]acetic acid?
2-[(3,5-dimethoxyphenyl)methyl-[3-(oxan-4-yloxy)propanoyl]amino]acetic acid has a molecular weight of 381.43 g/mol, XLogP of 1.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methyl-[3-(oxan-4-yloxy)propanoyl]amino]acetic acid is sourced from PubChem (CID 120518117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).