4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]butanoic acid

C17H23NO4 — CID 119352741

IUPAC4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]butanoic acid
SMILESCc1ccc(C2(C(=O)NCCCC(=O)O)CCOCC2)cc1
InChIInChI=1S/C17H23NO4/c1-13-4-6-14(7-5-13)17(8-11-22-12-9-17)16(21)18-10-2-3-15(19)20/h4-7H,2-3,8-12H2,1H3,(H,18,21)(H,19,20)
InChIKeyHVHWXOCFPMXUNL-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.02
Rot. Bonds6

About 4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]butanoic acid

4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]butanoic acid (PubChem CID 119352741) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]butanoic acid
PubChem CID119352741
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]butanoic acid
SMILESCc1ccc(C2(C(=O)NCCCC(=O)O)CCOCC2)cc1
InChIInChI=1S/C17H23NO4/c1-13-4-6-14(7-5-13)17(8-11-22-12-9-17)16(21)18-10-2-3-15(19)20/h4-7H,2-3,8-12H2,1H3,(H,18,21)(H,19,20)
InChIKeyHVHWXOCFPMXUNL-UHFFFAOYSA-N
XLogP2.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]butanoic acid
CID 119128032
4-[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]butanoic acid
CID 119170628
3-[[4-(2-methylphenyl)oxane-4-carbonyl]amino]propanoic acid
CID 119351197
(2R)-4-methyl-2-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]pentanoic acid
CID 119363993
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-(4-methylphenyl)oxane-4-carboxamide
CID 119526063
2-methyl-3-[4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]phenyl]propanoic acid
CID 120541500
N-[3-[acetyl(ethyl)amino]propyl]-4-phenyloxane-4-carboxamide
CID 51090712
4-(4-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]oxane-4-carboxamide
CID 91947473
N-[(3R)-3-hydroxy-3-phenylpropyl]-4-phenyloxane-4-carboxamide
CID 96568311
cis-(1R,3S)-3-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677486
N-(3,3-diphenylpropyl)-4-(4-fluorophenyl)oxane-4-carboxamide
CID 27456804
N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 121112444

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]butanoic acid (CID 119352741) is 4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]butanoic acid is Cc1ccc(C2(C(=O)NCCCC(=O)O)CCOCC2)cc1.
What is the InChIKey of 4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]butanoic acid?
The InChIKey is HVHWXOCFPMXUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-13-4-6-14(7-5-13)17(8-11-22-12-9-17)16(21)18-10-2-3-15(19)20/h4-7H,2-3,8-12H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]butanoic acid?
4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]butanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119352741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).