2-[[2-(4-chloro-2-methylphenoxy)acetyl]-prop-2-ynylamino]acetic acid

C14H14ClNO4 — CID 79275280

IUPAC2-[[2-(4-chloro-2-methylphenoxy)acetyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C14H14ClNO4/c1-3-6-16(8-14(18)19)13(17)9-20-12-5-4-11(15)7-10(12)2/h1,4-5,7H,6,8-9H2,2H3,(H,18,19)
InChIKeyBQBXIVYIEVTTRY-UHFFFAOYSA-N
MW295.72 g/mol
LogP1.57
Rot. Bonds6

About 2-[[2-(4-chloro-2-methylphenoxy)acetyl]-prop-2-ynylamino]acetic acid

2-[[2-(4-chloro-2-methylphenoxy)acetyl]-prop-2-ynylamino]acetic acid (PubChem CID 79275280) has the molecular formula C14H14ClNO4 and a molecular weight of 295.72 g/mol. Its IUPAC name is 2-[[2-(4-chloro-2-methylphenoxy)acetyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-chloro-2-methylphenoxy)acetyl]-prop-2-ynylamino]acetic acid
PubChem CID79275280
Molecular FormulaC14H14ClNO4
Molecular Weight295.72 g/mol
Exact Mass295.06
IUPAC Name2-[[2-(4-chloro-2-methylphenoxy)acetyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C14H14ClNO4/c1-3-6-16(8-14(18)19)13(17)9-20-12-5-4-11(15)7-10(12)2/h1,4-5,7H,6,8-9H2,2H3,(H,18,19)
InChIKeyBQBXIVYIEVTTRY-UHFFFAOYSA-N
XLogP1.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 51.57
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-(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-[carboxymethyl-[2-(2,4-dichlorophenoxy)acetyl]amino]acetic acid
CID 63645389
2-[prop-2-ynyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetic acid
CID 79271961
N-benzyl-2-(4-chloro-2-methylphenoxy)-N-ethylacetamide
CID 112978890
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
2-(4-chloro-2-methylphenoxy)-N-(4-chlorophenyl)-N-cyanoacetamide
CID 13386349
2-(4-chlorophenoxy)-N-ethyl-N-prop-2-ynylacetamide
CID 78970690
2-[propanoyl(prop-2-ynyl)amino]acetic acid
CID 79280271
N-(3-amino-2,2-dimethylpropyl)-2-(4-chloro-2-methylphenoxy)-N-methylacetamide
CID 119652375
2-(4-chloro-2-methylphenoxy)-1-cyclopropylethanone
CID 63906456
1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one
CID 79396132

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-2-methylphenoxy)acetyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[2-(4-chloro-2-methylphenoxy)acetyl]-prop-2-ynylamino]acetic acid (CID 79275280) is 2-[[2-(4-chloro-2-methylphenoxy)acetyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[2-(4-chloro-2-methylphenoxy)acetyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[2-(4-chloro-2-methylphenoxy)acetyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)COc1ccc(Cl)cc1C.
What is the InChIKey of 2-[[2-(4-chloro-2-methylphenoxy)acetyl]-prop-2-ynylamino]acetic acid?
The InChIKey is BQBXIVYIEVTTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO4/c1-3-6-16(8-14(18)19)13(17)9-20-12-5-4-11(15)7-10(12)2/h1,4-5,7H,6,8-9H2,2H3,(H,18,19).
What are the key properties of 2-[[2-(4-chloro-2-methylphenoxy)acetyl]-prop-2-ynylamino]acetic acid?
2-[[2-(4-chloro-2-methylphenoxy)acetyl]-prop-2-ynylamino]acetic acid has a molecular weight of 295.72 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-2-methylphenoxy)acetyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79275280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).