2-[cyclopropyl-[3-(3,5-dimethylphenoxy)propyl]amino]propanoic acid

C17H25NO3 — CID 122083029

IUPAC2-[cyclopropyl-[3-(3,5-dimethylphenoxy)propyl]amino]propanoic acid
SMILESCc1cc(C)cc(OCCCN(C2CC2)C(C)C(=O)O)c1
InChIInChI=1S/C17H25NO3/c1-12-9-13(2)11-16(10-12)21-8-4-7-18(15-5-6-15)14(3)17(19)20/h9-11,14-15H,4-8H2,1-3H3,(H,19,20)
InChIKeyQBJLJNQQSSKONU-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.01
Rot. Bonds8

About 2-[cyclopropyl-[3-(3,5-dimethylphenoxy)propyl]amino]propanoic acid

2-[cyclopropyl-[3-(3,5-dimethylphenoxy)propyl]amino]propanoic acid (PubChem CID 122083029) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[cyclopropyl-[3-(3,5-dimethylphenoxy)propyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[3-(3,5-dimethylphenoxy)propyl]amino]propanoic acid
PubChem CID122083029
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[cyclopropyl-[3-(3,5-dimethylphenoxy)propyl]amino]propanoic acid
SMILESCc1cc(C)cc(OCCCN(C2CC2)C(C)C(=O)O)c1
InChIInChI=1S/C17H25NO3/c1-12-9-13(2)11-16(10-12)21-8-4-7-18(15-5-6-15)14(3)17(19)20/h9-11,14-15H,4-8H2,1-3H3,(H,19,20)
InChIKeyQBJLJNQQSSKONU-UHFFFAOYSA-N
XLogP3.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[cyclopropyl-[3-(3,5-dimethylphenoxy)propyl]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

2-[cyclopropyl-[2-(4-ethoxyphenoxy)ethyl]amino]propanoic acid
CID 122083066
2-[cyclopropyl-[2-(2,5-dimethylphenoxy)ethyl]amino]propanoic acid
CID 122083076
2-[cyclopropyl(3-phenylpropyl)amino]propanoic acid
CID 122083043
2-[cyclopropyl(propyl)amino]propanoic acid
CID 43270597
2-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid
CID 105353840
(2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid
CID 83194296
2-[cyclopropyl(2-phenylsulfanylethyl)amino]propanoic acid
CID 122083006
3-(3,5-dimethylphenoxy)-N,N-di(propan-2-yl)propanamide
CID 56530010
N-cyclopropyl-2-(3,5-dimethylphenoxy)-N-methylacetamide
CID 60749452
2-[3-(3,5-dimethylphenoxy)propylamino]-3-methylbutanoic acid
CID 43468764
(2S,3S)-2-[[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122100129
2-[cyclopropyl-[[3-(difluoromethoxy)phenyl]methyl]amino]propanoic acid
CID 122100606

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[3-(3,5-dimethylphenoxy)propyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[3-(3,5-dimethylphenoxy)propyl]amino]propanoic acid (CID 122083029) is 2-[cyclopropyl-[3-(3,5-dimethylphenoxy)propyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[3-(3,5-dimethylphenoxy)propyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[3-(3,5-dimethylphenoxy)propyl]amino]propanoic acid is Cc1cc(C)cc(OCCCN(C2CC2)C(C)C(=O)O)c1.
What is the InChIKey of 2-[cyclopropyl-[3-(3,5-dimethylphenoxy)propyl]amino]propanoic acid?
The InChIKey is QBJLJNQQSSKONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-9-13(2)11-16(10-12)21-8-4-7-18(15-5-6-15)14(3)17(19)20/h9-11,14-15H,4-8H2,1-3H3,(H,19,20).
What are the key properties of 2-[cyclopropyl-[3-(3,5-dimethylphenoxy)propyl]amino]propanoic acid?
2-[cyclopropyl-[3-(3,5-dimethylphenoxy)propyl]amino]propanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[3-(3,5-dimethylphenoxy)propyl]amino]propanoic acid is sourced from PubChem (CID 122083029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).