2-[cyclopropyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]acetic acid

C17H21NO4 — CID 119195282

IUPAC2-[cyclopropyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]acetic acid
SMILESCC(C)=CCOc1cccc(C(=O)N(CC(=O)O)C2CC2)c1
InChIInChI=1S/C17H21NO4/c1-12(2)8-9-22-15-5-3-4-13(10-15)17(21)18(11-16(19)20)14-6-7-14/h3-5,8,10,14H,6-7,9,11H2,1-2H3,(H,19,20)
InChIKeyREFMIOLCPJQNRF-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.72
Rot. Bonds7

About 2-[cyclopropyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]acetic acid

2-[cyclopropyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]acetic acid (PubChem CID 119195282) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[cyclopropyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]acetic acid
PubChem CID119195282
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-[cyclopropyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]acetic acid
SMILESCC(C)=CCOc1cccc(C(=O)N(CC(=O)O)C2CC2)c1
InChIInChI=1S/C17H21NO4/c1-12(2)8-9-22-15-5-3-4-13(10-15)17(21)18(11-16(19)20)14-6-7-14/h3-5,8,10,14H,6-7,9,11H2,1-2H3,(H,19,20)
InChIKeyREFMIOLCPJQNRF-UHFFFAOYSA-N
XLogP2.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid
CID 119209407
2-[cyclopropyl-(3-pyrazin-2-yloxybenzoyl)amino]acetic acid
CID 120517586
2-[1-[3-(3-methylbut-2-enoxy)benzoyl]piperidin-4-yl]acetic acid
CID 119178622
2-[(3-cyanobenzoyl)-cyclopropylamino]acetic acid
CID 54946205
N-methyl-3-(3-methylbut-2-enoxy)benzamide
CID 86992210
N-(4-hydroxycyclohexyl)-3-(3-methylbut-2-enoxy)benzamide
CID 111462854
2-[cyclopropyl-(3,5-dimethoxybenzoyl)amino]acetic acid
CID 60825353
2-[3-[cyclopropyl(2,2-difluoroethyl)carbamoyl]phenoxy]acetic acid
CID 119184539
2-[cyclopropyl-[3-(2-ethoxyphenyl)benzoyl]amino]acetic acid
CID 120517664
(2S)-2-[[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid
CID 119238437
N-cyclopropyl-N-(2-hydroxyethyl)-3-propoxybenzamide
CID 62920027
methyl 2-[cyclopentyl-(3-methoxybenzoyl)amino]acetate
CID 80717814

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]acetic acid (CID 119195282) is 2-[cyclopropyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]acetic acid is CC(C)=CCOc1cccc(C(=O)N(CC(=O)O)C2CC2)c1.
What is the InChIKey of 2-[cyclopropyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]acetic acid?
The InChIKey is REFMIOLCPJQNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-12(2)8-9-22-15-5-3-4-13(10-15)17(21)18(11-16(19)20)14-6-7-14/h3-5,8,10,14H,6-7,9,11H2,1-2H3,(H,19,20).
What are the key properties of 2-[cyclopropyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]acetic acid?
2-[cyclopropyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]acetic acid has a molecular weight of 303.36 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]acetic acid is sourced from PubChem (CID 119195282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).