1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutane-1-carboxylic acid

C15H20N2O3 — CID 115445924

IUPAC1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESNc1ccc(CCC(=O)NCC2(C(=O)O)CCC2)cc1
InChIInChI=1S/C15H20N2O3/c16-12-5-2-11(3-6-12)4-7-13(18)17-10-15(14(19)20)8-1-9-15/h2-3,5-6H,1,4,7-10,16H2,(H,17,18)(H,19,20)
InChIKeyGXQBNZYMLXJBTK-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.57
Rot. Bonds6

About 1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutane-1-carboxylic acid

1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115445924) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115445924
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESNc1ccc(CCC(=O)NCC2(C(=O)O)CCC2)cc1
InChIInChI=1S/C15H20N2O3/c16-12-5-2-11(3-6-12)4-7-13(18)17-10-15(14(19)20)8-1-9-15/h2-3,5-6H,1,4,7-10,16H2,(H,17,18)(H,19,20)
InChIKeyGXQBNZYMLXJBTK-UHFFFAOYSA-N
XLogP1.57
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.57
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

1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120545011
3-(4-aminophenyl)-N-[(1-methylcyclobutyl)methyl]propanamide
CID 114107058
2-[1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid
CID 115341622
4-[3-[(1-carbamoylcyclopentyl)methylamino]-3-oxopropyl]benzoic acid
CID 119185599
1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120544919
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 71915475
3-(4-aminophenyl)-N-(1-methylcyclobutyl)propanamide
CID 113485218
3-(4-aminophenyl)-N-[(3-methyloxetan-3-yl)methyl]propanamide
CID 113290580
3-[3-(4-aminophenyl)propanoylamino]propanoic acid
CID 113290550
1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449320
1-[[[2-(3-aminophenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115433600
N-[(1-hydroxycyclobutyl)methyl]-3-phenylpropanamide
CID 111445427

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutane-1-carboxylic acid (CID 115445924) is 1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutane-1-carboxylic acid is Nc1ccc(CCC(=O)NCC2(C(=O)O)CCC2)cc1.
What is the InChIKey of 1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is GXQBNZYMLXJBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c16-12-5-2-11(3-6-12)4-7-13(18)17-10-15(14(19)20)8-1-9-15/h2-3,5-6H,1,4,7-10,16H2,(H,17,18)(H,19,20).
What are the key properties of 1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115445924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).