2-[benzyl(4-ethoxybutanoyl)amino]acetic acid

C15H21NO4 — CID 119196973

IUPAC2-[benzyl(4-ethoxybutanoyl)amino]acetic acid
SMILESCCOCCCC(=O)N(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C15H21NO4/c1-2-20-10-6-9-14(17)16(12-15(18)19)11-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,18,19)
InChIKeyDIUAXEMSGZKHFT-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.92
Rot. Bonds9

About 2-[benzyl(4-ethoxybutanoyl)amino]acetic acid

2-[benzyl(4-ethoxybutanoyl)amino]acetic acid (PubChem CID 119196973) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[benzyl(4-ethoxybutanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl(4-ethoxybutanoyl)amino]acetic acid
PubChem CID119196973
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[benzyl(4-ethoxybutanoyl)amino]acetic acid
SMILESCCOCCCC(=O)N(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C15H21NO4/c1-2-20-10-6-9-14(17)16(12-15(18)19)11-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,18,19)
InChIKeyDIUAXEMSGZKHFT-UHFFFAOYSA-N
XLogP1.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.92
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

N-benzyl-4-ethoxy-N-(2-hydroxyethyl)butanamide
CID 112729241
ethyl 2-[benzyl(3-ethoxypropanoyl)amino]acetate
CID 78925570
N,N'-dibenzyl-N,N'-diethylpentanediamide
CID 68902262
2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid
CID 119196880
2-[(4-chlorophenyl)methyl-(4-prop-2-enoxybutanoyl)amino]acetic acid
CID 119193619
2-[benzyl-[2-(2-phenylethoxy)acetyl]amino]acetic acid
CID 119196933
ethyl 2-[benzyl(hexanoyl)amino]acetate
CID 78978694
2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid
CID 119197642
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
6-[benzyl(propyl)amino]-6-oxohexanoic acid
CID 43579947
2-[(2-butoxyacetyl)-[(4-chlorophenyl)methyl]amino]acetic acid
CID 119193563
N-benzyl-4-hydroxy-N-(2-methoxyethyl)butanamide
CID 79205106

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(4-ethoxybutanoyl)amino]acetic acid?
The IUPAC name of 2-[benzyl(4-ethoxybutanoyl)amino]acetic acid (CID 119196973) is 2-[benzyl(4-ethoxybutanoyl)amino]acetic acid.
What is the SMILES notation for 2-[benzyl(4-ethoxybutanoyl)amino]acetic acid?
The canonical SMILES for 2-[benzyl(4-ethoxybutanoyl)amino]acetic acid is CCOCCCC(=O)N(CC(=O)O)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(4-ethoxybutanoyl)amino]acetic acid?
The InChIKey is DIUAXEMSGZKHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-20-10-6-9-14(17)16(12-15(18)19)11-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,18,19).
What are the key properties of 2-[benzyl(4-ethoxybutanoyl)amino]acetic acid?
2-[benzyl(4-ethoxybutanoyl)amino]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(4-ethoxybutanoyl)amino]acetic acid is sourced from PubChem (CID 119196973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).