4-[(2S,4R,6S)-4-acetamido-6-(2-phenylethyl)oxan-2-yl]benzoic acid

C22H25NO4 — CID 50977390

IUPAC4-[(2S,4R,6S)-4-acetamido-6-(2-phenylethyl)oxan-2-yl]benzoic acid
SMILESCC(=O)N[C@@H]1C[C@H](CCc2ccccc2)O[C@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C22H25NO4/c1-15(24)23-19-13-20(12-7-16-5-3-2-4-6-16)27-21(14-19)17-8-10-18(11-9-17)22(25)26/h2-6,8-11,19-21H,7,12-14H2,1H3,(H,23,24)(H,25,26)/t19-,20+,21+/m1/s1
InChIKeyFFMCGTHYWOTBCZ-HKBOAZHASA-N
MW367.45 g/mol
LogP3.74
Rot. Bonds6

About 4-[(2S,4R,6S)-4-acetamido-6-(2-phenylethyl)oxan-2-yl]benzoic acid

4-[(2S,4R,6S)-4-acetamido-6-(2-phenylethyl)oxan-2-yl]benzoic acid (PubChem CID 50977390) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[(2S,4R,6S)-4-acetamido-6-(2-phenylethyl)oxan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,4R,6S)-4-acetamido-6-(2-phenylethyl)oxan-2-yl]benzoic acid
PubChem CID50977390
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name4-[(2S,4R,6S)-4-acetamido-6-(2-phenylethyl)oxan-2-yl]benzoic acid
SMILESCC(=O)N[C@@H]1C[C@H](CCc2ccccc2)O[C@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C22H25NO4/c1-15(24)23-19-13-20(12-7-16-5-3-2-4-6-16)27-21(14-19)17-8-10-18(11-9-17)22(25)26/h2-6,8-11,19-21H,7,12-14H2,1H3,(H,23,24)(H,25,26)/t19-,20+,21+/m1/s1
InChIKeyFFMCGTHYWOTBCZ-HKBOAZHASA-N
XLogP3.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-phenylethyl)oxan-4-yl]acetamide
CID 102519747
N-[(2S,4R,6S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide
CID 50951645
N-[(2S,6R)-2,6-dibenzyloxan-4-yl]acetamide
CID 50960068
N-[2-[(2R,4S,6R)-4-acetamido-6-phenyloxan-2-yl]ethyl]pyrazine-2-carboxamide
CID 175656500
N-[(2S,4R,6S)-2-(4-chlorophenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide
CID 133138062
N-[(2R,6S)-2,6-bis(4-fluorophenyl)oxan-4-yl]acetamide
CID 25098820
1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one
CID 101262655
N-[(2S,4R,6S)-2-benzyl-6-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)oxan-4-yl]acetamide
CID 50958700
methyl 2-[(2S,3R,5R)-2,5-bis(2-phenylethyl)oxolan-3-yl]prop-2-enoate
CID 134940795
[(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate
CID 101271158
N-[(2S,4R,6S)-2-benzyl-6-[1-(2-methoxyethyl)imidazol-2-yl]oxan-4-yl]acetamide
CID 50958032
N-[(2R,4R,6S)-2-phenyl-6-(2-pyridin-2-ylpyrimidin-5-yl)oxan-4-yl]acetamide
CID 50959656

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R,6S)-4-acetamido-6-(2-phenylethyl)oxan-2-yl]benzoic acid?
The IUPAC name of 4-[(2S,4R,6S)-4-acetamido-6-(2-phenylethyl)oxan-2-yl]benzoic acid (CID 50977390) is 4-[(2S,4R,6S)-4-acetamido-6-(2-phenylethyl)oxan-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,4R,6S)-4-acetamido-6-(2-phenylethyl)oxan-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S,4R,6S)-4-acetamido-6-(2-phenylethyl)oxan-2-yl]benzoic acid is CC(=O)N[C@@H]1C[C@H](CCc2ccccc2)O[C@H](c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(2S,4R,6S)-4-acetamido-6-(2-phenylethyl)oxan-2-yl]benzoic acid?
The InChIKey is FFMCGTHYWOTBCZ-HKBOAZHASA-N. The full InChI is InChI=1S/C22H25NO4/c1-15(24)23-19-13-20(12-7-16-5-3-2-4-6-16)27-21(14-19)17-8-10-18(11-9-17)22(25)26/h2-6,8-11,19-21H,7,12-14H2,1H3,(H,23,24)(H,25,26)/t19-,20+,21+/m1/s1.
What are the key properties of 4-[(2S,4R,6S)-4-acetamido-6-(2-phenylethyl)oxan-2-yl]benzoic acid?
4-[(2S,4R,6S)-4-acetamido-6-(2-phenylethyl)oxan-2-yl]benzoic acid has a molecular weight of 367.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R,6S)-4-acetamido-6-(2-phenylethyl)oxan-2-yl]benzoic acid is sourced from PubChem (CID 50977390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).