[(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]oxan-4-yl] acetate

C23H36N2O8S — CID 170210124

IUPAC[(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]oxan-4-yl] acetate
SMILESCC[C@H]1O[C@@H](OCCOCCNS(=O)(=O)c2ccc(C)cc2)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C23H36N2O8S/c1-6-20-16(3)22(32-18(5)27)21(25-17(4)26)23(33-20)31-14-13-30-12-11-24-34(28,29)19-9-7-15(2)8-10-19/h7-10,16,20-24H,6,11-14H2,1-5H3,(H,25,26)/t16-,20+,21+,22-,23+/m0/s1
InChIKeyBDEQMXDFKLBFIT-QANUBGTFSA-N
MW500.61 g/mol
LogP1.51
Rot. Bonds12

About [(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]oxan-4-yl] acetate

[(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]oxan-4-yl] acetate (PubChem CID 170210124) has the molecular formula C23H36N2O8S and a molecular weight of 500.61 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]oxan-4-yl] acetate
PubChem CID170210124
Molecular FormulaC23H36N2O8S
Molecular Weight500.61 g/mol
Exact Mass500.22
IUPAC Name[(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]oxan-4-yl] acetate
SMILESCC[C@H]1O[C@@H](OCCOCCNS(=O)(=O)c2ccc(C)cc2)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C23H36N2O8S/c1-6-20-16(3)22(32-18(5)27)21(25-17(4)26)23(33-20)31-14-13-30-12-11-24-34(28,29)19-9-7-15(2)8-10-19/h7-10,16,20-24H,6,11-14H2,1-5H3,(H,25,26)/t16-,20+,21+,22-,23+/m0/s1
InChIKeyBDEQMXDFKLBFIT-QANUBGTFSA-N
XLogP1.51
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6R)-3-acetamido-2-[2-[2-[2-[2-[2-[(2R,3R,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethoxy]-3-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]-5-acetylphenoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate
CID 165004791
[(2R,3S,4S,5R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[2-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-4-yl] acetate
CID 163717556
[(2R,3R,4S,5S,6R)-3-acetamido-2-[2-[2-[2-[2-[2-[2-[2-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-5-(heptylcarbamoyl)phenoxy]ethoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate
CID 165069352
2-[2-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]acetic acid
CID 167543539
[(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 92842595
[(2R,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 92842596
[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-(4-methylphenyl)sulfonyloxyoxan-2-yl] acetate
CID 58419243
[5-acetamido-3,4-diacetyloxy-6-(6-aminohexoxy)oxan-2-yl]methyl acetate;4-methylbenzenesulfonic acid
CID 166609425
[5-acetamido-3,4-diacetyloxy-6-(2-ethoxyethoxy)oxan-2-yl]methyl acetate
CID 163952927
[(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 155573509
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 118953030
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 162711211

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]oxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]oxan-4-yl] acetate (CID 170210124) is [(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]oxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]oxan-4-yl] acetate is CC[C@H]1O[C@@H](OCCOCCNS(=O)(=O)c2ccc(C)cc2)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1C.
What is the InChIKey of [(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]oxan-4-yl] acetate?
The InChIKey is BDEQMXDFKLBFIT-QANUBGTFSA-N. The full InChI is InChI=1S/C23H36N2O8S/c1-6-20-16(3)22(32-18(5)27)21(25-17(4)26)23(33-20)31-14-13-30-12-11-24-34(28,29)19-9-7-15(2)8-10-19/h7-10,16,20-24H,6,11-14H2,1-5H3,(H,25,26)/t16-,20+,21+,22-,23+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]oxan-4-yl] acetate?
[(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]oxan-4-yl] acetate has a molecular weight of 500.61 g/mol, XLogP of 1.51, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]oxan-4-yl] acetate is sourced from PubChem (CID 170210124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).