2-[prop-2-ynyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetic acid

C16H19NO4 — CID 79271961

IUPAC2-[prop-2-ynyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)COc1c(C)cc(C)cc1C
InChIInChI=1S/C16H19NO4/c1-5-6-17(9-15(19)20)14(18)10-21-16-12(3)7-11(2)8-13(16)4/h1,7-8H,6,9-10H2,2-4H3,(H,19,20)
InChIKeyDACUWLHOBAPOKF-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.54
Rot. Bonds6

About 2-[prop-2-ynyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetic acid

2-[prop-2-ynyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetic acid (PubChem CID 79271961) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[prop-2-ynyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-ynyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetic acid
PubChem CID79271961
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-[prop-2-ynyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)COc1c(C)cc(C)cc1C
InChIInChI=1S/C16H19NO4/c1-5-6-17(9-15(19)20)14(18)10-21-16-12(3)7-11(2)8-13(16)4/h1,7-8H,6,9-10H2,2-4H3,(H,19,20)
InChIKeyDACUWLHOBAPOKF-UHFFFAOYSA-N
XLogP1.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-chloro-2-methylphenoxy)acetyl]-prop-2-ynylamino]acetic acid
CID 79275280
2-[propanoyl(prop-2-ynyl)amino]acetic acid
CID 79280271
2-[[(3,5-dimethylphenyl)-methylcarbamoyl]-prop-2-ynylamino]acetic acid
CID 79283537
2-[[2-(2,5-dichlorophenoxy)acetyl]-prop-2-ynylamino]acetic acid
CID 79274065
2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-prop-2-ynylamino]acetic acid
CID 79279200
2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid
CID 80741246
2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid
CID 79280095
2-[(2-aminoacetyl)-prop-2-ynylamino]acetic acid
CID 79275320
2-(3,5-dimethyl-4-prop-2-ynoxyphenyl)acetic acid
CID 163593846
3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320200
2-[prop-2-ynyl-(2-pyridin-2-ylacetyl)amino]acetic acid
CID 79274079
2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]-prop-2-ynylamino]acetic acid
CID 79284869

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-ynyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetic acid?
The IUPAC name of 2-[prop-2-ynyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetic acid (CID 79271961) is 2-[prop-2-ynyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[prop-2-ynyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetic acid?
The canonical SMILES for 2-[prop-2-ynyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetic acid is C#CCN(CC(=O)O)C(=O)COc1c(C)cc(C)cc1C.
What is the InChIKey of 2-[prop-2-ynyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetic acid?
The InChIKey is DACUWLHOBAPOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-5-6-17(9-15(19)20)14(18)10-21-16-12(3)7-11(2)8-13(16)4/h1,7-8H,6,9-10H2,2-4H3,(H,19,20).
What are the key properties of 2-[prop-2-ynyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetic acid?
2-[prop-2-ynyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetic acid has a molecular weight of 289.33 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-ynyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetic acid is sourced from PubChem (CID 79271961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).