2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid

C14H17NO3 — CID 61340482

IUPAC2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid
SMILESC#CCNC(C)(C(=O)O)c1ccc(OCC)cc1
InChIInChI=1S/C14H17NO3/c1-4-10-15-14(3,13(16)17)11-6-8-12(9-7-11)18-5-2/h1,6-9,15H,5,10H2,2-3H3,(H,16,17)
InChIKeyVIXXYKJCPOHKBB-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.61
Rot. Bonds6

About 2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid

2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid (PubChem CID 61340482) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid
PubChem CID61340482
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid
SMILESC#CCNC(C)(C(=O)O)c1ccc(OCC)cc1
InChIInChI=1S/C14H17NO3/c1-4-10-15-14(3,13(16)17)11-6-8-12(9-7-11)18-5-2/h1,6-9,15H,5,10H2,2-3H3,(H,16,17)
InChIKeyVIXXYKJCPOHKBB-UHFFFAOYSA-N
XLogP1.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-propoxyphenyl)-2-(prop-2-ynylamino)propanoate
CID 62365989
2-(4-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid
CID 61001696
2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoic acid
CID 55211983
2-(4-propoxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid
CID 60998457
methyl 2-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)propanoate
CID 62365990
2-ethoxy-2-(4-ethoxyphenyl)propanoic acid
CID 114990539
2-(4-methoxyphenyl)-2-(propylamino)propanoic acid
CID 43754043
ethyl 2-(4-ethoxyphenyl)-2-(propylamino)propanoate
CID 60795500
ethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate
CID 62367214
methyl 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-methylpropanoate
CID 125497316
3-(4-ethoxyphenyl)-3-(ethylamino)butanoic acid
CID 65233871
2-(4-ethoxyphenyl)propan-2-yl acetate
CID 129179659

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid?
The IUPAC name of 2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid (CID 61340482) is 2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid.
What is the SMILES notation for 2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid?
The canonical SMILES for 2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid is C#CCNC(C)(C(=O)O)c1ccc(OCC)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid?
The InChIKey is VIXXYKJCPOHKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-10-15-14(3,13(16)17)11-6-8-12(9-7-11)18-5-2/h1,6-9,15H,5,10H2,2-3H3,(H,16,17).
What are the key properties of 2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid?
2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid is sourced from PubChem (CID 61340482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).