[(2S,3S,4R)-2,3,4-triacetyloxy-5-[4-(dimethylamino)anilino]-5-oxopentyl] acetate

C21H28N2O9 — CID 98175699

IUPAC[(2S,3S,4R)-2,3,4-triacetyloxy-5-[4-(dimethylamino)anilino]-5-oxopentyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C21H28N2O9/c1-12(24)29-11-18(30-13(2)25)19(31-14(3)26)20(32-15(4)27)21(28)22-16-7-9-17(10-8-16)23(5)6/h7-10,18-20H,11H2,1-6H3,(H,22,28)/t18-,19-,20+/m0/s1
InChIKeyKBVJXIUSKWAASH-SLFFLAALSA-N
MW452.46 g/mol
LogP1.05
Rot. Bonds10

About [(2S,3S,4R)-2,3,4-triacetyloxy-5-[4-(dimethylamino)anilino]-5-oxopentyl] acetate

[(2S,3S,4R)-2,3,4-triacetyloxy-5-[4-(dimethylamino)anilino]-5-oxopentyl] acetate (PubChem CID 98175699) has the molecular formula C21H28N2O9 and a molecular weight of 452.46 g/mol. Its IUPAC name is [(2S,3S,4R)-2,3,4-triacetyloxy-5-[4-(dimethylamino)anilino]-5-oxopentyl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R)-2,3,4-triacetyloxy-5-[4-(dimethylamino)anilino]-5-oxopentyl] acetate
PubChem CID98175699
Molecular FormulaC21H28N2O9
Molecular Weight452.46 g/mol
Exact Mass452.18
IUPAC Name[(2S,3S,4R)-2,3,4-triacetyloxy-5-[4-(dimethylamino)anilino]-5-oxopentyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C21H28N2O9/c1-12(24)29-11-18(30-13(2)25)19(31-14(3)26)20(32-15(4)27)21(28)22-16-7-9-17(10-8-16)23(5)6/h7-10,18-20H,11H2,1-6H3,(H,22,28)/t18-,19-,20+/m0/s1
InChIKeyKBVJXIUSKWAASH-SLFFLAALSA-N
XLogP1.05
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate
CID 7272458
[(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-iodoanilino)-5-oxopentyl] acetate
CID 97354466
[(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-bromoanilino)-5-oxopentyl] acetate
CID 41024598
[(2S,3S,4S)-2,3,4-triacetyloxy-5-(4-ethoxyanilino)-5-oxopentyl] acetate
CID 98342150
[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate
CID 2817327
[(2R,3R,4R)-2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate
CID 40624558
[(2R,3S,4R)-2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate
CID 40624560
[(2S,3S)-3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate
CID 7035495
[3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate
CID 4556529
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate
CID 11488665
methyl (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]butanoate
CID 25227982
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-2,3,4-triacetyloxy-5-[4-(dimethylamino)anilino]-5-oxopentyl] acetate?
The IUPAC name of [(2S,3S,4R)-2,3,4-triacetyloxy-5-[4-(dimethylamino)anilino]-5-oxopentyl] acetate (CID 98175699) is [(2S,3S,4R)-2,3,4-triacetyloxy-5-[4-(dimethylamino)anilino]-5-oxopentyl] acetate.
What is the SMILES notation for [(2S,3S,4R)-2,3,4-triacetyloxy-5-[4-(dimethylamino)anilino]-5-oxopentyl] acetate?
The canonical SMILES for [(2S,3S,4R)-2,3,4-triacetyloxy-5-[4-(dimethylamino)anilino]-5-oxopentyl] acetate is CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [(2S,3S,4R)-2,3,4-triacetyloxy-5-[4-(dimethylamino)anilino]-5-oxopentyl] acetate?
The InChIKey is KBVJXIUSKWAASH-SLFFLAALSA-N. The full InChI is InChI=1S/C21H28N2O9/c1-12(24)29-11-18(30-13(2)25)19(31-14(3)26)20(32-15(4)27)21(28)22-16-7-9-17(10-8-16)23(5)6/h7-10,18-20H,11H2,1-6H3,(H,22,28)/t18-,19-,20+/m0/s1.
What are the key properties of [(2S,3S,4R)-2,3,4-triacetyloxy-5-[4-(dimethylamino)anilino]-5-oxopentyl] acetate?
[(2S,3S,4R)-2,3,4-triacetyloxy-5-[4-(dimethylamino)anilino]-5-oxopentyl] acetate has a molecular weight of 452.46 g/mol, XLogP of 1.05, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-2,3,4-triacetyloxy-5-[4-(dimethylamino)anilino]-5-oxopentyl] acetate is sourced from PubChem (CID 98175699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).