2-[4-(4-acetylphenoxy)butanoylamino]butanoic acid

C16H21NO5 — CID 119223471

IUPAC2-[4-(4-acetylphenoxy)butanoylamino]butanoic acid
SMILESCCC(NC(=O)CCCOc1ccc(C(C)=O)cc1)C(=O)O
InChIInChI=1S/C16H21NO5/c1-3-14(16(20)21)17-15(19)5-4-10-22-13-8-6-12(7-9-13)11(2)18/h6-9,14H,3-5,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyLRKYINGTLSQPMS-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.03
Rot. Bonds9

About 2-[4-(4-acetylphenoxy)butanoylamino]butanoic acid

2-[4-(4-acetylphenoxy)butanoylamino]butanoic acid (PubChem CID 119223471) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[4-(4-acetylphenoxy)butanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[4-(4-acetylphenoxy)butanoylamino]butanoic acid
PubChem CID119223471
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-[4-(4-acetylphenoxy)butanoylamino]butanoic acid
SMILESCCC(NC(=O)CCCOc1ccc(C(C)=O)cc1)C(=O)O
InChIInChI=1S/C16H21NO5/c1-3-14(16(20)21)17-15(19)5-4-10-22-13-8-6-12(7-9-13)11(2)18/h6-9,14H,3-5,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyLRKYINGTLSQPMS-UHFFFAOYSA-N
XLogP2.03
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(4-acetylphenoxy)butanoylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(4-acetylphenoxy)butanoylamino]-2-methylpropanoic acid
CID 119236840
4-(4-acetylphenoxy)-N-[1-(4-ethylphenyl)ethyl]butanamide
CID 112762237
(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid
CID 119364270
4-(4-acetylphenoxy)-N-[(1R)-1-pyridin-4-ylethyl]butanamide
CID 34762946
4-(4-acetylphenoxy)-N-[1-(3,4-difluorophenyl)ethyl]butanamide
CID 78778582
(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid
CID 119367312
(2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid
CID 119194094
(2S)-2-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic acid
CID 61153383
N-(4-acetylphenyl)-4-(4-ethoxyphenoxy)butanamide
CID 7732574
2-[4-(2-chlorophenoxy)butanoylamino]butanoic acid
CID 119223409
4-(4-acetylphenoxy)-N-[(2R)-2-(ethylamino)propyl]butanamide
CID 120653275
2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid
CID 119225405

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylphenoxy)butanoylamino]butanoic acid?
The IUPAC name of 2-[4-(4-acetylphenoxy)butanoylamino]butanoic acid (CID 119223471) is 2-[4-(4-acetylphenoxy)butanoylamino]butanoic acid.
What is the SMILES notation for 2-[4-(4-acetylphenoxy)butanoylamino]butanoic acid?
The canonical SMILES for 2-[4-(4-acetylphenoxy)butanoylamino]butanoic acid is CCC(NC(=O)CCCOc1ccc(C(C)=O)cc1)C(=O)O.
What is the InChIKey of 2-[4-(4-acetylphenoxy)butanoylamino]butanoic acid?
The InChIKey is LRKYINGTLSQPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-3-14(16(20)21)17-15(19)5-4-10-22-13-8-6-12(7-9-13)11(2)18/h6-9,14H,3-5,10H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[4-(4-acetylphenoxy)butanoylamino]butanoic acid?
2-[4-(4-acetylphenoxy)butanoylamino]butanoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylphenoxy)butanoylamino]butanoic acid is sourced from PubChem (CID 119223471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).