2-[1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid

C16H22N2O3 — CID 115341622

IUPAC2-[1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid
SMILESNc1ccc(CCC(=O)NCC2(CC(=O)O)CCC2)cc1
InChIInChI=1S/C16H22N2O3/c17-13-5-2-12(3-6-13)4-7-14(19)18-11-16(8-1-9-16)10-15(20)21/h2-3,5-6H,1,4,7-11,17H2,(H,18,19)(H,20,21)
InChIKeyULWQEMDEQCVNPP-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.96
Rot. Bonds7

About 2-[1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid

2-[1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid (PubChem CID 115341622) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid
PubChem CID115341622
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid
SMILESNc1ccc(CCC(=O)NCC2(CC(=O)O)CCC2)cc1
InChIInChI=1S/C16H22N2O3/c17-13-5-2-12(3-6-13)4-7-14(19)18-11-16(8-1-9-16)10-15(20)21/h2-3,5-6H,1,4,7-11,17H2,(H,18,19)(H,20,21)
InChIKeyULWQEMDEQCVNPP-UHFFFAOYSA-N
XLogP1.96
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[1-[[3-(3-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid
CID 115341623
1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445924
3-(4-aminophenyl)-N-[(1-methylcyclobutyl)methyl]propanamide
CID 114107058
2-[1-[[3-(2-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid
CID 107273261
2-[1-[(3-aminopropanoylamino)methyl]cyclobutyl]acetic acid
CID 81161274
2-[1-[[[2-(4-hydroxyphenyl)acetyl]amino]methyl]cyclobutyl]acetic acid
CID 81164329
2-[1-[(3-thiophen-2-ylpropanoylamino)methyl]cyclobutyl]acetic acid
CID 81164192
3-(4-fluorophenyl)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]propanamide
CID 110631435
3-[3-(4-aminophenyl)propanoylamino]propanoic acid
CID 113290550
2-(4-aminophenyl)-N-[(1-ethylcyclobutyl)methyl]acetamide;hydrochloride
CID 119782137
3-(4-bromophenyl)-N-[[1-(methylaminomethyl)cyclobutyl]methyl]propanamide
CID 115272142
3-(4-aminophenyl)-N-(1-methylcyclobutyl)propanamide
CID 113485218

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid (CID 115341622) is 2-[1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid is Nc1ccc(CCC(=O)NCC2(CC(=O)O)CCC2)cc1.
What is the InChIKey of 2-[1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid?
The InChIKey is ULWQEMDEQCVNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c17-13-5-2-12(3-6-13)4-7-14(19)18-11-16(8-1-9-16)10-15(20)21/h2-3,5-6H,1,4,7-11,17H2,(H,18,19)(H,20,21).
What are the key properties of 2-[1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid?
2-[1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid has a molecular weight of 290.36 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 115341622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).