2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid

C16H21NO5 — CID 119197558

IUPAC2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid
SMILESC=CCCC(=O)N(CC(=O)O)Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C16H21NO5/c1-4-5-6-15(18)17(11-16(19)20)10-12-7-13(21-2)9-14(8-12)22-3/h4,7-9H,1,5-6,10-11H2,2-3H3,(H,19,20)
InChIKeyCFYPDNGCYICMTI-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.08
Rot. Bonds9

About 2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid

2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid (PubChem CID 119197558) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid
PubChem CID119197558
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid
SMILESC=CCCC(=O)N(CC(=O)O)Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C16H21NO5/c1-4-5-6-15(18)17(11-16(19)20)10-12-7-13(21-2)9-14(8-12)22-3/h4,7-9H,1,5-6,10-11H2,2-3H3,(H,19,20)
InChIKeyCFYPDNGCYICMTI-UHFFFAOYSA-N
XLogP2.08
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid
CID 119197642
2-[(3,5-dimethoxyphenyl)methyl-(2-ethoxyacetyl)amino]acetic acid
CID 119197506
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-[3-(oxolan-2-yl)propanoyl]amino]acetic acid
CID 119197613
2-[(3,5-dimethoxyphenyl)methyl-[3-(oxan-4-yloxy)propanoyl]amino]acetic acid
CID 120518117
2-[[2-(2,6-difluorophenyl)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid
CID 120518105
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
ethyl 2-[benzyl(pent-4-enoyl)amino]acetate
CID 78917941

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid (CID 119197558) is 2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid is C=CCCC(=O)N(CC(=O)O)Cc1cc(OC)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid?
The InChIKey is CFYPDNGCYICMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-4-5-6-15(18)17(11-16(19)20)10-12-7-13(21-2)9-14(8-12)22-3/h4,7-9H,1,5-6,10-11H2,2-3H3,(H,19,20).
What are the key properties of 2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid?
2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid has a molecular weight of 307.35 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid is sourced from PubChem (CID 119197558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).