4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid

C17H23NO4 — CID 119171119

IUPAC4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid
SMILESCc1ccc(C2OCCCC2C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C17H23NO4/c1-12-6-8-13(9-7-12)16-14(4-3-11-22-16)17(21)18-10-2-5-15(19)20/h6-9,14,16H,2-5,10-11H2,1H3,(H,18,21)(H,19,20)
InChIKeyYUOOGBABMYNQMN-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.44
Rot. Bonds6

About 4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid

4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid (PubChem CID 119171119) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid
PubChem CID119171119
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid
SMILESCc1ccc(C2OCCCC2C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C17H23NO4/c1-12-6-8-13(9-7-12)16-14(4-3-11-22-16)17(21)18-10-2-5-15(19)20/h6-9,14,16H,2-5,10-11H2,1H3,(H,18,21)(H,19,20)
InChIKeyYUOOGBABMYNQMN-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
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

N-[3-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide
CID 119430513
5-[(2-phenyloxane-3-carbonyl)amino]pentanoic acid
CID 119235243
2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid
CID 125151438
(2R,3R)-2-(4-methylphenyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]oxane-3-carboxamide
CID 100832650
2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide
CID 119445798
N-(2-amino-2-ethylbutyl)-2-(4-methylphenyl)oxane-3-carboxamide
CID 119640603
N-[2-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide;hydrochloride
CID 120830094
2-methyl-5-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]benzoic acid
CID 119255380
N-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide
CID 120508179
(2R,3R)-2-(4-methylphenyl)-N-(2H-tetrazol-5-yl)oxane-3-carboxamide
CID 96565011
(2S,3R)-2-(4-methylphenyl)-N-(2H-tetrazol-5-yl)oxane-3-carboxamide
CID 96565010
N-[3-(3-bromophenyl)propyl]-2-phenyloxane-3-carboxamide
CID 86901490

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid (CID 119171119) is 4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid is Cc1ccc(C2OCCCC2C(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid?
The InChIKey is YUOOGBABMYNQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12-6-8-13(9-7-12)16-14(4-3-11-22-16)17(21)18-10-2-5-15(19)20/h6-9,14,16H,2-5,10-11H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid?
4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119171119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).