3-(2-methoxyphenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid

C14H17NO3 — CID 61341210

IUPAC3-(2-methoxyphenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid
SMILESC#CCNC(C)(Cc1ccccc1OC)C(=O)O
InChIInChI=1S/C14H17NO3/c1-4-9-15-14(2,13(16)17)10-11-7-5-6-8-12(11)18-3/h1,5-8,15H,9-10H2,2-3H3,(H,16,17)
InChIKeyJKMDGDIWPVVKSY-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.30
Rot. Bonds6

About 3-(2-methoxyphenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid

3-(2-methoxyphenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid (PubChem CID 61341210) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid
PubChem CID61341210
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-(2-methoxyphenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid
SMILESC#CCNC(C)(Cc1ccccc1OC)C(=O)O
InChIInChI=1S/C14H17NO3/c1-4-9-15-14(2,13(16)17)10-11-7-5-6-8-12(11)18-3/h1,5-8,15H,9-10H2,2-3H3,(H,16,17)
InChIKeyJKMDGDIWPVVKSY-UHFFFAOYSA-N
XLogP1.30
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 ≤ 51.30
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

3-(2-methoxyphenyl)-2-methyl-2-(propylamino)propanoic acid
CID 60929115
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CID 60997285
2-formamido-3-(2-methoxyphenyl)-2-methylpropanoic acid
CID 63688568
2-(cyclopropylamino)-3-(2-methoxyphenyl)-2-methylpropanoic acid
CID 60929248
2-amino-2-bromo-3-(2-methoxyphenyl)propanoic acid
CID 164851883
2-[2-(2-methoxyphenyl)ethylamino]-2-methylpropanoic acid
CID 94687146
3-(ethylamino)-4-(2-methoxyphenyl)-3-methylbutanoic acid
CID 65233656
2-[[2-(2-methoxyphenyl)acetyl]amino]-2-methylpentanoic acid
CID 43618494
3,3,3-trifluoro-2-[(2-methoxyphenyl)methylamino]-2-methylpropanoic acid
CID 79790952
2-[2-(2-methoxyphenyl)ethylcarbamoylamino]-2-methylbutanoic acid
CID 106262032
3-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-methylpropanoic acid
CID 114832173
2-(ethylamino)-3-(2-methoxyphenyl)-2-methylpropan-1-ol
CID 61056299

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid?
The IUPAC name of 3-(2-methoxyphenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid (CID 61341210) is 3-(2-methoxyphenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid.
What is the SMILES notation for 3-(2-methoxyphenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid?
The canonical SMILES for 3-(2-methoxyphenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid is C#CCNC(C)(Cc1ccccc1OC)C(=O)O.
What is the InChIKey of 3-(2-methoxyphenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid?
The InChIKey is JKMDGDIWPVVKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-9-15-14(2,13(16)17)10-11-7-5-6-8-12(11)18-3/h1,5-8,15H,9-10H2,2-3H3,(H,16,17).
What are the key properties of 3-(2-methoxyphenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid?
3-(2-methoxyphenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid is sourced from PubChem (CID 61341210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).