2-[[1-(3-methylphenyl)cyclobutanecarbonyl]-propylamino]acetic acid

C17H23NO3 — CID 61012880

IUPAC2-[[1-(3-methylphenyl)cyclobutanecarbonyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)C1(c2cccc(C)c2)CCC1
InChIInChI=1S/C17H23NO3/c1-3-10-18(12-15(19)20)16(21)17(8-5-9-17)14-7-4-6-13(2)11-14/h4,6-7,11H,3,5,8-10,12H2,1-2H3,(H,19,20)
InChIKeyMHTCDJORUXRVBN-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.74
Rot. Bonds6

About 2-[[1-(3-methylphenyl)cyclobutanecarbonyl]-propylamino]acetic acid

2-[[1-(3-methylphenyl)cyclobutanecarbonyl]-propylamino]acetic acid (PubChem CID 61012880) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[[1-(3-methylphenyl)cyclobutanecarbonyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3-methylphenyl)cyclobutanecarbonyl]-propylamino]acetic acid
PubChem CID61012880
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-[[1-(3-methylphenyl)cyclobutanecarbonyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)C1(c2cccc(C)c2)CCC1
InChIInChI=1S/C17H23NO3/c1-3-10-18(12-15(19)20)16(21)17(8-5-9-17)14-7-4-6-13(2)11-14/h4,6-7,11H,3,5,8-10,12H2,1-2H3,(H,19,20)
InChIKeyMHTCDJORUXRVBN-UHFFFAOYSA-N
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-methylphenyl)cyclobutanecarbonyl]-propylamino]acetic acid?
The IUPAC name of 2-[[1-(3-methylphenyl)cyclobutanecarbonyl]-propylamino]acetic acid (CID 61012880) is 2-[[1-(3-methylphenyl)cyclobutanecarbonyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[1-(3-methylphenyl)cyclobutanecarbonyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[1-(3-methylphenyl)cyclobutanecarbonyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)C1(c2cccc(C)c2)CCC1.
What is the InChIKey of 2-[[1-(3-methylphenyl)cyclobutanecarbonyl]-propylamino]acetic acid?
The InChIKey is MHTCDJORUXRVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-10-18(12-15(19)20)16(21)17(8-5-9-17)14-7-4-6-13(2)11-14/h4,6-7,11H,3,5,8-10,12H2,1-2H3,(H,19,20).
What are the key properties of 2-[[1-(3-methylphenyl)cyclobutanecarbonyl]-propylamino]acetic acid?
2-[[1-(3-methylphenyl)cyclobutanecarbonyl]-propylamino]acetic acid has a molecular weight of 289.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-methylphenyl)cyclobutanecarbonyl]-propylamino]acetic acid is sourced from PubChem (CID 61012880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).