2-[methyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid

C16H21NO4 — CID 119209407

IUPAC2-[methyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid
SMILESCC(C)=CCOc1cccc(C(=O)N(C)C(C)C(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-11(2)8-9-21-14-7-5-6-13(10-14)15(18)17(4)12(3)16(19)20/h5-8,10,12H,9H2,1-4H3,(H,19,20)
InChIKeyPMXNLLKIUPSXOB-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.58
Rot. Bonds6

About 2-[methyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid

2-[methyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid (PubChem CID 119209407) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[methyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid
PubChem CID119209407
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[methyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid
SMILESCC(C)=CCOc1cccc(C(=O)N(C)C(C)C(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-11(2)8-9-21-14-7-5-6-13(10-14)15(18)17(4)12(3)16(19)20/h5-8,10,12H,9H2,1-4H3,(H,19,20)
InChIKeyPMXNLLKIUPSXOB-UHFFFAOYSA-N
XLogP2.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[methyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid
CID 119238437
2-[cyclopropyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]acetic acid
CID 119195282
N-methyl-3-(3-methylbut-2-enoxy)benzamide
CID 86992210
2-[(3-cyanobenzoyl)-methylamino]propanoic acid
CID 62626883
methyl 4-[[1-[3-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]amino]benzoate
CID 132504518
N-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-3-propoxybenzamide
CID 76977885
N-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]-3-(3-methylbut-2-enoxy)benzamide
CID 97251410
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-3-(2-methylprop-2-enoxy)benzamide
CID 54856661
N-(1-aminopropan-2-yl)-N-methyl-3-phenylmethoxybenzamide;hydrochloride
CID 119583865
N-(4-hydroxycyclohexyl)-3-(3-methylbut-2-enoxy)benzamide
CID 111462854
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-3-(2-methylpropoxy)benzamide
CID 54856733
2-[(4-acetylbenzoyl)-methylamino]propanoic acid
CID 119208794

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid (CID 119209407) is 2-[methyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid is CC(C)=CCOc1cccc(C(=O)N(C)C(C)C(=O)O)c1.
What is the InChIKey of 2-[methyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid?
The InChIKey is PMXNLLKIUPSXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(2)8-9-21-14-7-5-6-13(10-14)15(18)17(4)12(3)16(19)20/h5-8,10,12H,9H2,1-4H3,(H,19,20).
What are the key properties of 2-[methyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid?
2-[methyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119209407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).