2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-5-tert-butylphenoxy]acetic acid

C26H32ClNO5 — CID 110166360

IUPAC2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-5-tert-butylphenoxy]acetic acid
SMILESCC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(C(C)(C)C)cc2OCC(=O)O)C1
InChIInChI=1S/C26H32ClNO5/c1-16(29)28-26(5)13-22(17-6-9-19(27)10-7-17)33-23(14-26)20-11-8-18(25(2,3)4)12-21(20)32-15-24(30)31/h6-12,22-23H,13-15H2,1-5H3,(H,28,29)(H,30,31)/t22-,23+,26-/m0/s1
InChIKeyLFHKLUDEBDYCHK-ZEVJAHDQSA-N
MW474.00 g/mol
LogP5.59
Rot. Bonds6

About 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-5-tert-butylphenoxy]acetic acid

2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-5-tert-butylphenoxy]acetic acid (PubChem CID 110166360) has the molecular formula C26H32ClNO5 and a molecular weight of 474.00 g/mol. Its IUPAC name is 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-5-tert-butylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-5-tert-butylphenoxy]acetic acid
PubChem CID110166360
Molecular FormulaC26H32ClNO5
Molecular Weight474.00 g/mol
Exact Mass473.20
IUPAC Name2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-5-tert-butylphenoxy]acetic acid
SMILESCC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(C(C)(C)C)cc2OCC(=O)O)C1
InChIInChI=1S/C26H32ClNO5/c1-16(29)28-26(5)13-22(17-6-9-19(27)10-7-17)33-23(14-26)20-11-8-18(25(2,3)4)12-21(20)32-15-24(30)31/h6-12,22-23H,13-15H2,1-5H3,(H,28,29)(H,30,31)/t22-,23+,26-/m0/s1
InChIKeyLFHKLUDEBDYCHK-ZEVJAHDQSA-N
XLogP5.59
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2R,4R,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-4-propan-2-ylphenoxy]acetic acid
CID 110166441
2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid
CID 110077628
2-[2-[(2R,4S,6S)-4-acetamido-6-(3-chlorophenyl)-4-methyloxan-2-yl]-4-ethylphenoxy]acetic acid
CID 110166321
N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(2,5-difluorophenyl)-4-methyloxan-4-yl]acetamide
CID 110155068
2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4,6-dimethylphenoxy]acetic acid
CID 110166409
2-[4-chloro-2-[(2R,4S,6S)-6-(3-chlorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid
CID 155988368
N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]acetamide
CID 110155138
N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155129
N-[(2R,4R,6S)-2-(4-acetamidophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide
CID 110155103
N-[(2R,4S,6S)-2-(3-chlorophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-phenylacetamide
CID 129453811
N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3,4-difluorophenyl)-4-methyloxan-4-yl]propanamide
CID 110155085
N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155056

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-5-tert-butylphenoxy]acetic acid?
The IUPAC name of 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-5-tert-butylphenoxy]acetic acid (CID 110166360) is 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-5-tert-butylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-5-tert-butylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-5-tert-butylphenoxy]acetic acid is CC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(C(C)(C)C)cc2OCC(=O)O)C1.
What is the InChIKey of 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-5-tert-butylphenoxy]acetic acid?
The InChIKey is LFHKLUDEBDYCHK-ZEVJAHDQSA-N. The full InChI is InChI=1S/C26H32ClNO5/c1-16(29)28-26(5)13-22(17-6-9-19(27)10-7-17)33-23(14-26)20-11-8-18(25(2,3)4)12-21(20)32-15-24(30)31/h6-12,22-23H,13-15H2,1-5H3,(H,28,29)(H,30,31)/t22-,23+,26-/m0/s1.
What are the key properties of 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-5-tert-butylphenoxy]acetic acid?
2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-5-tert-butylphenoxy]acetic acid has a molecular weight of 474.00 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-5-tert-butylphenoxy]acetic acid is sourced from PubChem (CID 110166360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).