2-[ethyl-[4-(3-methylphenoxy)butanoyl]amino]acetic acid

C15H21NO4 — CID 61022486

IUPAC2-[ethyl-[4-(3-methylphenoxy)butanoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CCCOc1cccc(C)c1
InChIInChI=1S/C15H21NO4/c1-3-16(11-15(18)19)14(17)8-5-9-20-13-7-4-6-12(2)10-13/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H,18,19)
InChIKeyUICRNYREQKMFHR-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.09
Rot. Bonds8

About 2-[ethyl-[4-(3-methylphenoxy)butanoyl]amino]acetic acid

2-[ethyl-[4-(3-methylphenoxy)butanoyl]amino]acetic acid (PubChem CID 61022486) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[ethyl-[4-(3-methylphenoxy)butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[4-(3-methylphenoxy)butanoyl]amino]acetic acid
PubChem CID61022486
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[ethyl-[4-(3-methylphenoxy)butanoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CCCOc1cccc(C)c1
InChIInChI=1S/C15H21NO4/c1-3-16(11-15(18)19)14(17)8-5-9-20-13-7-4-6-12(2)10-13/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H,18,19)
InChIKeyUICRNYREQKMFHR-UHFFFAOYSA-N
XLogP2.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.09
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

ethyl 2-[ethyl-[3-(3-methylphenoxy)propanoyl]amino]acetate
CID 61022394
N,N-bis(2-hydroxyethyl)-4-(3-methylphenoxy)butanamide
CID 60653323
2-[cyclopropyl-[5-(3-methylphenoxy)pentanoyl]amino]acetic acid
CID 119194710
3-[ethyl-[2-(3-methylphenoxy)acetyl]amino]propanoic acid
CID 54899163
methyl 2-[ethyl(4-phenoxybutanoyl)amino]acetate
CID 61383353
4-(3-methylphenoxy)butanoyl bromide
CID 21330549
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097
1,1-diethyl-3-[2-(3-methylphenoxy)ethyl]urea
CID 112969935
2-[2-methylpropyl(4-phenoxybutanoyl)amino]acetic acid
CID 62033173
2-[tert-butyl-[2-(3-methylphenoxy)ethyl]amino]acetic acid
CID 79269116
2-[ethyl-[2-(3-ethylphenoxy)acetyl]amino]acetic acid
CID 54900937
2-[3-(2,3-dimethylphenoxy)propanoyl-ethylamino]acetic acid
CID 61022363

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[4-(3-methylphenoxy)butanoyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[4-(3-methylphenoxy)butanoyl]amino]acetic acid (CID 61022486) is 2-[ethyl-[4-(3-methylphenoxy)butanoyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[4-(3-methylphenoxy)butanoyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[4-(3-methylphenoxy)butanoyl]amino]acetic acid is CCN(CC(=O)O)C(=O)CCCOc1cccc(C)c1.
What is the InChIKey of 2-[ethyl-[4-(3-methylphenoxy)butanoyl]amino]acetic acid?
The InChIKey is UICRNYREQKMFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-16(11-15(18)19)14(17)8-5-9-20-13-7-4-6-12(2)10-13/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H,18,19).
What are the key properties of 2-[ethyl-[4-(3-methylphenoxy)butanoyl]amino]acetic acid?
2-[ethyl-[4-(3-methylphenoxy)butanoyl]amino]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[4-(3-methylphenoxy)butanoyl]amino]acetic acid is sourced from PubChem (CID 61022486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).