2-[4-(2-methylphenoxy)butanoyl-propylamino]acetic acid

C16H23NO4 — CID 61007178

IUPAC2-[4-(2-methylphenoxy)butanoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCCOc1ccccc1C
InChIInChI=1S/C16H23NO4/c1-3-10-17(12-16(19)20)15(18)9-6-11-21-14-8-5-4-7-13(14)2/h4-5,7-8H,3,6,9-12H2,1-2H3,(H,19,20)
InChIKeyLYUFRWCVFZANOC-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.48
Rot. Bonds9

About 2-[4-(2-methylphenoxy)butanoyl-propylamino]acetic acid

2-[4-(2-methylphenoxy)butanoyl-propylamino]acetic acid (PubChem CID 61007178) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[4-(2-methylphenoxy)butanoyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylphenoxy)butanoyl-propylamino]acetic acid
PubChem CID61007178
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[4-(2-methylphenoxy)butanoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCCOc1ccccc1C
InChIInChI=1S/C16H23NO4/c1-3-10-17(12-16(19)20)15(18)9-6-11-21-14-8-5-4-7-13(14)2/h4-5,7-8H,3,6,9-12H2,1-2H3,(H,19,20)
InChIKeyLYUFRWCVFZANOC-UHFFFAOYSA-N
XLogP2.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.48
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

2-[3-(2-chlorophenoxy)propanoyl-propylamino]acetic acid
CID 61011692
2-[4-(2-methylphenoxy)butanoyl-propan-2-ylamino]acetic acid
CID 60832572
2-[3-(2-methylphenoxy)propanoyl-(2-methylpropyl)amino]acetic acid
CID 62034091
N-methyl-N-[2-(2-methylphenoxy)ethyl]pentanamide
CID 86909739
2-[[2-(2-hydroxyphenoxy)acetyl]-propylamino]acetic acid
CID 54898573
3-[2-(2-methylphenoxy)ethyl]-1,1-dipropylurea
CID 112969805
2-[butan-2-yl-[3-(2-methylphenoxy)propanoyl]amino]acetic acid
CID 60828723
7-(2-methylphenoxy)heptanoic acid
CID 92930643
N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide
CID 60675961
2-[3-(2,3-dimethylphenoxy)propanoyl-ethylamino]acetic acid
CID 61022363
2-[[2-(2-bromophenoxy)acetyl]-propylamino]acetic acid
CID 120519580
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 30046523

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylphenoxy)butanoyl-propylamino]acetic acid?
The IUPAC name of 2-[4-(2-methylphenoxy)butanoyl-propylamino]acetic acid (CID 61007178) is 2-[4-(2-methylphenoxy)butanoyl-propylamino]acetic acid.
What is the SMILES notation for 2-[4-(2-methylphenoxy)butanoyl-propylamino]acetic acid?
The canonical SMILES for 2-[4-(2-methylphenoxy)butanoyl-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)CCCOc1ccccc1C.
What is the InChIKey of 2-[4-(2-methylphenoxy)butanoyl-propylamino]acetic acid?
The InChIKey is LYUFRWCVFZANOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-10-17(12-16(19)20)15(18)9-6-11-21-14-8-5-4-7-13(14)2/h4-5,7-8H,3,6,9-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-(2-methylphenoxy)butanoyl-propylamino]acetic acid?
2-[4-(2-methylphenoxy)butanoyl-propylamino]acetic acid has a molecular weight of 293.36 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylphenoxy)butanoyl-propylamino]acetic acid is sourced from PubChem (CID 61007178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).