2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid

C16H23NO4 — CID 119172218

IUPAC2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid
SMILESCc1ccc(C)c(OCCCCC(=O)N(C)CC(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-12-7-8-13(2)14(10-12)21-9-5-4-6-15(18)17(3)11-16(19)20/h7-8,10H,4-6,9,11H2,1-3H3,(H,19,20)
InChIKeyUAVZTOAUZNMRBJ-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.40
Rot. Bonds8

About 2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid

2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid (PubChem CID 119172218) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid
PubChem CID119172218
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid
SMILESCc1ccc(C)c(OCCCCC(=O)N(C)CC(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-12-7-8-13(2)14(10-12)21-9-5-4-6-15(18)17(3)11-16(19)20/h7-8,10H,4-6,9,11H2,1-3H3,(H,19,20)
InChIKeyUAVZTOAUZNMRBJ-UHFFFAOYSA-N
XLogP2.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
2-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]acetic acid
CID 43356257
3-[5-(2,5-dimethylphenoxy)pentanoyl-propan-2-ylamino]propanoic acid
CID 119207373
6-(2,5-dimethylphenoxy)-2-oxohexanoic acid
CID 57182380
3-(2,5-dimethylphenoxy)-N,N-dimethylpropanamide
CID 60637180
2-[4-(2,5-dimethylphenyl)butanoyl-methylamino]acetic acid
CID 98017340
3-(2,5-dimethylphenoxy)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 7918580
2-[3-(2,5-dimethylphenoxy)propyl-(2-methylpropyl)amino]acetic acid
CID 63066276
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2,5-dimethylphenoxy)-N-methylpropanamide
CID 9114741
methyl 3-[3-(2,5-dimethylphenoxy)propanoyl-methylamino]propanoate
CID 61243938
2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid
CID 43239733
3-(2,5-dimethylphenoxy)-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
CID 63939271

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid?
The IUPAC name of 2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid (CID 119172218) is 2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid?
The canonical SMILES for 2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid is Cc1ccc(C)c(OCCCCC(=O)N(C)CC(=O)O)c1.
What is the InChIKey of 2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid?
The InChIKey is UAVZTOAUZNMRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12-7-8-13(2)14(10-12)21-9-5-4-6-15(18)17(3)11-16(19)20/h7-8,10H,4-6,9,11H2,1-3H3,(H,19,20).
What are the key properties of 2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid?
2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid has a molecular weight of 293.36 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid is sourced from PubChem (CID 119172218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).