2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid

C17H23NO4 — CID 119214884

IUPAC2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid
SMILESCC(CC(=O)NC1(CC(=O)O)CCOCC1)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-13(14-5-3-2-4-6-14)11-15(19)18-17(12-16(20)21)7-9-22-10-8-17/h2-6,13H,7-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyHFZDWEPKPFYSFR-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.32
Rot. Bonds6

About 2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid

2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid (PubChem CID 119214884) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid
PubChem CID119214884
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid
SMILESCC(CC(=O)NC1(CC(=O)O)CCOCC1)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-13(14-5-3-2-4-6-14)11-15(19)18-17(12-16(20)21)7-9-22-10-8-17/h2-6,13H,7-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyHFZDWEPKPFYSFR-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-phenylbutanoylamino)cyclobutyl]acetic acid
CID 119217384
2-[4-(3-methylhexanoylamino)oxan-4-yl]acetic acid
CID 119215184
2-[4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]oxan-4-yl]acetic acid
CID 119215249
2-[4-[(4-methyl-4-phenylpentanoyl)amino]oxan-4-yl]acetic acid
CID 120521448
2-[4-(3-cyclohexylbutanoylamino)oxan-4-yl]acetic acid
CID 119214680
2-[4-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]oxan-4-yl]acetic acid
CID 119215134
N-(5-morpholin-4-yl-2-pyridinyl)-3-phenylbutanamide
CID 134053190
2-[4-[4-(2-methylphenoxy)butanoylamino]oxan-4-yl]acetic acid
CID 119215592
2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid
CID 119215227
2-[4-[3-(2-ethoxyphenyl)propanoylamino]oxan-4-yl]acetic acid
CID 75429127
2-[4-[(1-methylindole-3-carbonyl)amino]oxan-4-yl]acetic acid
CID 119214944
2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]oxan-4-yl]acetic acid
CID 119214834

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid (CID 119214884) is 2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid is CC(CC(=O)NC1(CC(=O)O)CCOCC1)c1ccccc1.
What is the InChIKey of 2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid?
The InChIKey is HFZDWEPKPFYSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-13(14-5-3-2-4-6-14)11-15(19)18-17(12-16(20)21)7-9-22-10-8-17/h2-6,13H,7-12H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid?
2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid has a molecular weight of 305.37 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid is sourced from PubChem (CID 119214884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).