2-[(3R,4S)-3-(4-phenoxybutanoylamino)oxan-4-yl]oxyacetic acid

C17H23NO6 — CID 91788296

IUPAC2-[(3R,4S)-3-(4-phenoxybutanoylamino)oxan-4-yl]oxyacetic acid
SMILESO=C(O)CO[C@H]1CCOC[C@H]1NC(=O)CCCOc1ccccc1
InChIInChI=1S/C17H23NO6/c19-16(7-4-9-23-13-5-2-1-3-6-13)18-14-11-22-10-8-15(14)24-12-17(20)21/h1-3,5-6,14-15H,4,7-12H2,(H,18,19)(H,20,21)/t14-,15+/m1/s1
InChIKeyDVVVGGJZDBCEIJ-CABCVRRESA-N
MW337.37 g/mol
LogP1.22
Rot. Bonds9

About 2-[(3R,4S)-3-(4-phenoxybutanoylamino)oxan-4-yl]oxyacetic acid

2-[(3R,4S)-3-(4-phenoxybutanoylamino)oxan-4-yl]oxyacetic acid (PubChem CID 91788296) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(4-phenoxybutanoylamino)oxan-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-(4-phenoxybutanoylamino)oxan-4-yl]oxyacetic acid
PubChem CID91788296
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name2-[(3R,4S)-3-(4-phenoxybutanoylamino)oxan-4-yl]oxyacetic acid
SMILESO=C(O)CO[C@H]1CCOC[C@H]1NC(=O)CCCOc1ccccc1
InChIInChI=1S/C17H23NO6/c19-16(7-4-9-23-13-5-2-1-3-6-13)18-14-11-22-10-8-15(14)24-12-17(20)21/h1-3,5-6,14-15H,4,7-12H2,(H,18,19)(H,20,21)/t14-,15+/m1/s1
InChIKeyDVVVGGJZDBCEIJ-CABCVRRESA-N
XLogP1.22
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R,4S)-3-(4-thiophen-2-ylbutanoylamino)oxan-4-yl]oxyacetic acid
CID 91794268
4-(4-phenoxybutanoylamino)oxolane-3-carboxylic acid
CID 66221172
2-[(3R,4S)-3-[[2-(3,4-dichlorophenoxy)acetyl]amino]oxan-4-yl]oxyacetic acid
CID 91771663
2-[(3R,4S)-3-[4-(3,5-dimethylpyrazol-1-yl)butanoylamino]oxan-4-yl]oxyacetic acid
CID 91788680
2-[(3S,4R)-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
CID 133268723
2-[(3R,4S)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
CID 91768835
2-[(3S,4R)-4-[3-(2-methylphenyl)propanoylamino]oxan-3-yl]oxyacetic acid
CID 91784519
3-pyridin-2-yl-N-[(3R,4R)-4-(pyridin-2-ylmethoxy)oxan-3-yl]propanamide
CID 91783906
N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-3-(2-methoxyphenyl)propanamide
CID 91765241
2-[(3S,4R)-3-[(2-cyclopropylpyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid
CID 133266293
2-[(3S,4R)-3-(1,8-naphthyridine-2-carbonylamino)oxan-4-yl]oxyacetic acid
CID 133268188
N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-2-(1,2,4-triazol-4-yl)acetamide
CID 91765784

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-(4-phenoxybutanoylamino)oxan-4-yl]oxyacetic acid?
The IUPAC name of 2-[(3R,4S)-3-(4-phenoxybutanoylamino)oxan-4-yl]oxyacetic acid (CID 91788296) is 2-[(3R,4S)-3-(4-phenoxybutanoylamino)oxan-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-(4-phenoxybutanoylamino)oxan-4-yl]oxyacetic acid?
The canonical SMILES for 2-[(3R,4S)-3-(4-phenoxybutanoylamino)oxan-4-yl]oxyacetic acid is O=C(O)CO[C@H]1CCOC[C@H]1NC(=O)CCCOc1ccccc1.
What is the InChIKey of 2-[(3R,4S)-3-(4-phenoxybutanoylamino)oxan-4-yl]oxyacetic acid?
The InChIKey is DVVVGGJZDBCEIJ-CABCVRRESA-N. The full InChI is InChI=1S/C17H23NO6/c19-16(7-4-9-23-13-5-2-1-3-6-13)18-14-11-22-10-8-15(14)24-12-17(20)21/h1-3,5-6,14-15H,4,7-12H2,(H,18,19)(H,20,21)/t14-,15+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-(4-phenoxybutanoylamino)oxan-4-yl]oxyacetic acid?
2-[(3R,4S)-3-(4-phenoxybutanoylamino)oxan-4-yl]oxyacetic acid has a molecular weight of 337.37 g/mol, XLogP of 1.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-(4-phenoxybutanoylamino)oxan-4-yl]oxyacetic acid is sourced from PubChem (CID 91788296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).