2-[(3,5-dimethoxyphenyl)methyl-(furan-3-carbonyl)amino]acetic acid

C16H17NO6 — CID 119197732

IUPAC2-[(3,5-dimethoxyphenyl)methyl-(furan-3-carbonyl)amino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)C(=O)c2ccoc2)cc(OC)c1
InChIInChI=1S/C16H17NO6/c1-21-13-5-11(6-14(7-13)22-2)8-17(9-15(18)19)16(20)12-3-4-23-10-12/h3-7,10H,8-9H2,1-2H3,(H,18,19)
InChIKeyYNNPAHIAHGAYPF-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.02
Rot. Bonds7

About 2-[(3,5-dimethoxyphenyl)methyl-(furan-3-carbonyl)amino]acetic acid

2-[(3,5-dimethoxyphenyl)methyl-(furan-3-carbonyl)amino]acetic acid (PubChem CID 119197732) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methyl-(furan-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methyl-(furan-3-carbonyl)amino]acetic acid
PubChem CID119197732
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name2-[(3,5-dimethoxyphenyl)methyl-(furan-3-carbonyl)amino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)C(=O)c2ccoc2)cc(OC)c1
InChIInChI=1S/C16H17NO6/c1-21-13-5-11(6-14(7-13)22-2)8-17(9-15(18)19)16(20)12-3-4-23-10-12/h3-7,10H,8-9H2,1-2H3,(H,18,19)
InChIKeyYNNPAHIAHGAYPF-UHFFFAOYSA-N
XLogP2.02
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,4-dimethoxybenzoyl)-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid
CID 119197682
2-[(3,5-dimethoxyphenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]acetic acid
CID 119197706
2-[(4,5-diethylfuran-2-carbonyl)-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid
CID 120686230
2-[(3,5-dimethoxyphenyl)methyl-(4-fluoro-2-methylbenzoyl)amino]acetic acid
CID 120518096
2-[(5-chlorothiophene-2-carbonyl)-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid
CID 119197465
2-[(3,5-dimethoxyphenyl)methyl-[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]acetic acid
CID 120518078
2-[(3,5-dimethoxyphenyl)methyl-(5-fluoro-2-methoxybenzoyl)amino]acetic acid
CID 120976580
2-[(3,5-dimethoxyphenyl)methyl-(2-methoxy-6-methylpyridine-3-carbonyl)amino]acetic acid
CID 120518082
2-[(3,5-dimethoxyphenyl)methyl-(2-ethoxyacetyl)amino]acetic acid
CID 119197506
2-[(3,5-dimethoxyphenyl)methyl-[2-(3-methoxyphenyl)acetyl]amino]acetic acid
CID 119197685
2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid
CID 119197642
2-[(3,5-dimethoxyphenyl)methyl-(4-ethylthiadiazole-5-carbonyl)amino]acetic acid
CID 119197735

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl-(furan-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl-(furan-3-carbonyl)amino]acetic acid (CID 119197732) is 2-[(3,5-dimethoxyphenyl)methyl-(furan-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methyl-(furan-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methyl-(furan-3-carbonyl)amino]acetic acid is COc1cc(CN(CC(=O)O)C(=O)c2ccoc2)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methyl-(furan-3-carbonyl)amino]acetic acid?
The InChIKey is YNNPAHIAHGAYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-21-13-5-11(6-14(7-13)22-2)8-17(9-15(18)19)16(20)12-3-4-23-10-12/h3-7,10H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[(3,5-dimethoxyphenyl)methyl-(furan-3-carbonyl)amino]acetic acid?
2-[(3,5-dimethoxyphenyl)methyl-(furan-3-carbonyl)amino]acetic acid has a molecular weight of 319.31 g/mol, XLogP of 2.02, 7 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-(furan-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 119197732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).