2-[[2-(4-methylphenyl)acetyl]-propylamino]acetic acid

C14H19NO3 — CID 54899096

IUPAC2-[[2-(4-methylphenyl)acetyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)Cc1ccc(C)cc1
InChIInChI=1S/C14H19NO3/c1-3-8-15(10-14(17)18)13(16)9-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyPBBXMPKXRROBCN-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.86
Rot. Bonds6

About 2-[[2-(4-methylphenyl)acetyl]-propylamino]acetic acid

2-[[2-(4-methylphenyl)acetyl]-propylamino]acetic acid (PubChem CID 54899096) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[[2-(4-methylphenyl)acetyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-methylphenyl)acetyl]-propylamino]acetic acid
PubChem CID54899096
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[[2-(4-methylphenyl)acetyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)Cc1ccc(C)cc1
InChIInChI=1S/C14H19NO3/c1-3-8-15(10-14(17)18)13(16)9-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyPBBXMPKXRROBCN-UHFFFAOYSA-N
XLogP1.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylphenyl)acetyl]-propylamino]acetic acid?
The IUPAC name of 2-[[2-(4-methylphenyl)acetyl]-propylamino]acetic acid (CID 54899096) is 2-[[2-(4-methylphenyl)acetyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[2-(4-methylphenyl)acetyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[2-(4-methylphenyl)acetyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)Cc1ccc(C)cc1.
What is the InChIKey of 2-[[2-(4-methylphenyl)acetyl]-propylamino]acetic acid?
The InChIKey is PBBXMPKXRROBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-8-15(10-14(17)18)13(16)9-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[[2-(4-methylphenyl)acetyl]-propylamino]acetic acid?
2-[[2-(4-methylphenyl)acetyl]-propylamino]acetic acid has a molecular weight of 249.31 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylphenyl)acetyl]-propylamino]acetic acid is sourced from PubChem (CID 54899096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).