[(2S,3S,4S,6S)-3-acetyloxy-6-(3-anilino-3-oxopropyl)-2-methyloxan-4-yl] acetate

C19H25NO6 — CID 164889222

IUPAC[(2S,3S,4S,6S)-3-acetyloxy-6-(3-anilino-3-oxopropyl)-2-methyloxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)O[C@@H](CCC(=O)Nc2ccccc2)C[C@@H]1OC(C)=O
InChIInChI=1S/C19H25NO6/c1-12-19(26-14(3)22)17(25-13(2)21)11-16(24-12)9-10-18(23)20-15-7-5-4-6-8-15/h4-8,12,16-17,19H,9-11H2,1-3H3,(H,20,23)/t12-,16-,17-,19-/m0/s1
InChIKeyDQMBDMXCHSAXQP-ZQINRCPSSA-N
MW363.41 g/mol
LogP2.45
Rot. Bonds6

About [(2S,3S,4S,6S)-3-acetyloxy-6-(3-anilino-3-oxopropyl)-2-methyloxan-4-yl] acetate

[(2S,3S,4S,6S)-3-acetyloxy-6-(3-anilino-3-oxopropyl)-2-methyloxan-4-yl] acetate (PubChem CID 164889222) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is [(2S,3S,4S,6S)-3-acetyloxy-6-(3-anilino-3-oxopropyl)-2-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,6S)-3-acetyloxy-6-(3-anilino-3-oxopropyl)-2-methyloxan-4-yl] acetate
PubChem CID164889222
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name[(2S,3S,4S,6S)-3-acetyloxy-6-(3-anilino-3-oxopropyl)-2-methyloxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)O[C@@H](CCC(=O)Nc2ccccc2)C[C@@H]1OC(C)=O
InChIInChI=1S/C19H25NO6/c1-12-19(26-14(3)22)17(25-13(2)21)11-16(24-12)9-10-18(23)20-15-7-5-4-6-8-15/h4-8,12,16-17,19H,9-11H2,1-3H3,(H,20,23)/t12-,16-,17-,19-/m0/s1
InChIKeyDQMBDMXCHSAXQP-ZQINRCPSSA-N
XLogP2.45
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3S,4S,6S)-3-acetyloxy-6-(3-anilino-3-oxopropyl)-2-methyloxan-4-yl] acetate with MolForge

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Related Compounds

N-phenyl-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 76309947
5-octyl-2-oxo-N-phenyltetrahydro-3-furancarboxamide
CID 4523466
2-Hydroxyethyl 8-anilino-8-oxooctanoate
CID 44356976
[(2R)-10-anilino-3,10-dioxodecan-2-yl] acetate
CID 172468786
Methyl 8-[(4-fluorophenyl)amino]-8-oxooctanoate
CID 46206084
Methyl suberanilate
CID 11265520
N-(4-fluorophenyl)-3-(oxolan-2-yl)propanamide
CID 45811994
Boronic acid ligand
CID 129901982
(2R,3S,4R,5S,6R)-5-acetamido-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3,4-diyl diacetate
CID 164889151
(2R,3S,4R,5S,6R)-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 164889162
((2R,3S)-3-acetoxy-5-(3-oxo-3-(phenylamino)propyl)tetrahydrofuran-2-yl)methyl acetate
CID 164889173
(2R,3R,4R,5S,6R)-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 164889198

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,6S)-3-acetyloxy-6-(3-anilino-3-oxopropyl)-2-methyloxan-4-yl] acetate?
The IUPAC name of [(2S,3S,4S,6S)-3-acetyloxy-6-(3-anilino-3-oxopropyl)-2-methyloxan-4-yl] acetate (CID 164889222) is [(2S,3S,4S,6S)-3-acetyloxy-6-(3-anilino-3-oxopropyl)-2-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,6S)-3-acetyloxy-6-(3-anilino-3-oxopropyl)-2-methyloxan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4S,6S)-3-acetyloxy-6-(3-anilino-3-oxopropyl)-2-methyloxan-4-yl] acetate is CC(=O)O[C@H]1[C@H](C)O[C@@H](CCC(=O)Nc2ccccc2)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,6S)-3-acetyloxy-6-(3-anilino-3-oxopropyl)-2-methyloxan-4-yl] acetate?
The InChIKey is DQMBDMXCHSAXQP-ZQINRCPSSA-N. The full InChI is InChI=1S/C19H25NO6/c1-12-19(26-14(3)22)17(25-13(2)21)11-16(24-12)9-10-18(23)20-15-7-5-4-6-8-15/h4-8,12,16-17,19H,9-11H2,1-3H3,(H,20,23)/t12-,16-,17-,19-/m0/s1.
What are the key properties of [(2S,3S,4S,6S)-3-acetyloxy-6-(3-anilino-3-oxopropyl)-2-methyloxan-4-yl] acetate?
[(2S,3S,4S,6S)-3-acetyloxy-6-(3-anilino-3-oxopropyl)-2-methyloxan-4-yl] acetate has a molecular weight of 363.41 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,6S)-3-acetyloxy-6-(3-anilino-3-oxopropyl)-2-methyloxan-4-yl] acetate is sourced from PubChem (CID 164889222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).