2-[4-(2-methylphenoxy)butanoyl-propan-2-ylamino]acetic acid

C16H23NO4 — CID 60832572

IUPAC2-[4-(2-methylphenoxy)butanoyl-propan-2-ylamino]acetic acid
SMILESCc1ccccc1OCCCC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C16H23NO4/c1-12(2)17(11-16(19)20)15(18)9-6-10-21-14-8-5-4-7-13(14)3/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,19,20)
InChIKeyUNPLGLZFKXYBOQ-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.48
Rot. Bonds8

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

2-[4-(2-methylphenoxy)butanoyl-propan-2-ylamino]acetic acid (PubChem CID 60832572) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[4-(2-methylphenoxy)butanoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylphenoxy)butanoyl-propan-2-ylamino]acetic acid
PubChem CID60832572
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[4-(2-methylphenoxy)butanoyl-propan-2-ylamino]acetic acid
SMILESCc1ccccc1OCCCC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C16H23NO4/c1-12(2)17(11-16(19)20)15(18)9-6-10-21-14-8-5-4-7-13(14)3/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,19,20)
InChIKeyUNPLGLZFKXYBOQ-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
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-[butan-2-yl-[3-(2-methylphenoxy)propanoyl]amino]acetic acid
CID 60828723
2-[2-(2-methylphenoxy)ethyl-propan-2-ylamino]acetic acid
CID 60838634
2-[4-(2-methylphenoxy)butanoyl-propylamino]acetic acid
CID 61007178
2-[3-(2,6-dimethylphenoxy)propanoyl-propan-2-ylamino]acetic acid
CID 60831350
2-[4-phenylmethoxybutanoyl(propan-2-yl)amino]acetic acid
CID 119198503
2-[3-(2-methylphenoxy)propanoyl-(2-methylpropyl)amino]acetic acid
CID 62034091
4-(2-methylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide
CID 137284798
N-benzyl-4-(2-ethoxyphenoxy)-N-propan-2-ylbutanamide
CID 55377741
2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid
CID 119198017
2-[4-ethoxybutanoyl(propan-2-yl)amino]acetic acid
CID 78980705
7-(2-methylphenoxy)heptanoic acid
CID 92930643
ethyl 2-[[2-(2-methylphenoxy)acetyl]-propan-2-ylamino]acetate
CID 61022066

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylphenoxy)butanoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[4-(2-methylphenoxy)butanoyl-propan-2-ylamino]acetic acid (CID 60832572) is 2-[4-(2-methylphenoxy)butanoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[4-(2-methylphenoxy)butanoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[4-(2-methylphenoxy)butanoyl-propan-2-ylamino]acetic acid is Cc1ccccc1OCCCC(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[4-(2-methylphenoxy)butanoyl-propan-2-ylamino]acetic acid?
The InChIKey is UNPLGLZFKXYBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12(2)17(11-16(19)20)15(18)9-6-10-21-14-8-5-4-7-13(14)3/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-(2-methylphenoxy)butanoyl-propan-2-ylamino]acetic acid?
2-[4-(2-methylphenoxy)butanoyl-propan-2-ylamino]acetic acid has a molecular weight of 293.36 g/mol, XLogP of 2.48, 8 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-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60832572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).