[(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate

C23H30N2O9 — CID 164889151

IUPAC[(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1CCC(=O)Nc1ccccc1
InChIInChI=1S/C23H30N2O9/c1-13(26)24-21-18(10-11-20(30)25-17-8-6-5-7-9-17)34-19(12-31-14(2)27)22(32-15(3)28)23(21)33-16(4)29/h5-9,18-19,21-23H,10-12H2,1-4H3,(H,24,26)(H,25,30)/t18-,19-,21+,22-,23-/m1/s1
InChIKeyPCOQHVKQOSSURR-OTRDUVHRSA-N
MW478.50 g/mol
LogP1.10
Rot. Bonds9

About [(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate (PubChem CID 164889151) has the molecular formula C23H30N2O9 and a molecular weight of 478.50 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate
PubChem CID164889151
Molecular FormulaC23H30N2O9
Molecular Weight478.50 g/mol
Exact Mass478.20
IUPAC Name[(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1CCC(=O)Nc1ccccc1
InChIInChI=1S/C23H30N2O9/c1-13(26)24-21-18(10-11-20(30)25-17-8-6-5-7-9-17)34-19(12-31-14(2)27)22(32-15(3)28)23(21)33-16(4)29/h5-9,18-19,21-23H,10-12H2,1-4H3,(H,24,26)(H,25,30)/t18-,19-,21+,22-,23-/m1/s1
InChIKeyPCOQHVKQOSSURR-OTRDUVHRSA-N
XLogP1.10
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[(3R,4R,5S,6R)-3-(hexanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate
CID 11560571
[(4R,5S)-4-[(N-methylanilino)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl octanoate
CID 44449643
3-(N-Phenylamino)-1,2-propanediol 1,2-dioleoyl ester
CID 6438605
[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl octanoate
CID 56676410
sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[(2-anilino-2-oxoacetyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
CID 122185466
sodium (4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(phenylcarbamoylamino)propyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
CID 137648181
sodium (4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[(2-anilino-2-oxoacetyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
CID 137658176
methyl 5-acetamido-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 135078463
(4R,5R,6R)-5-acetamido-2,3-difluoro-4-(phenylcarbamoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 118933936
[(2S,4R)-4-[(3R,6R)-3-acetamido-6-acetyl-4-acetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]-2,4-diacetyloxybutyl] acetate
CID 172120480
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 176882912
(2R,3S,4R,5S,6R)-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 164889162

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate (CID 164889151) is [(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1CCC(=O)Nc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate?
The InChIKey is PCOQHVKQOSSURR-OTRDUVHRSA-N. The full InChI is InChI=1S/C23H30N2O9/c1-13(26)24-21-18(10-11-20(30)25-17-8-6-5-7-9-17)34-19(12-31-14(2)27)22(32-15(3)28)23(21)33-16(4)29/h5-9,18-19,21-23H,10-12H2,1-4H3,(H,24,26)(H,25,30)/t18-,19-,21+,22-,23-/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate has a molecular weight of 478.50 g/mol, XLogP of 1.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 164889151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).