[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl] 4-[methyl(prop-2-ynyl)amino]butanoate

C25H39NO9 — CID 146668167

IUPAC[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl] 4-[methyl(prop-2-ynyl)amino]butanoate
SMILESC#CCN(C)CCCC(=O)O[C@@H]1OCC(OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C25H39NO9/c1-6-11-19(27)32-18-17-31-25(35-22(30)14-10-16-26(5)15-9-4)24(34-21(29)13-8-3)23(18)33-20(28)12-7-2/h4,18,23-25H,6-8,10-17H2,1-3,5H3/t18?,23-,24+,25-/m0/s1
InChIKeyJFAHBLJRHRRPDZ-VLFRXLNASA-N
MW497.59 g/mol
LogP2.37
Rot. Bonds15

About [(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl] 4-[methyl(prop-2-ynyl)amino]butanoate

[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl] 4-[methyl(prop-2-ynyl)amino]butanoate (PubChem CID 146668167) has the molecular formula C25H39NO9 and a molecular weight of 497.59 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl] 4-[methyl(prop-2-ynyl)amino]butanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl] 4-[methyl(prop-2-ynyl)amino]butanoate
PubChem CID146668167
Molecular FormulaC25H39NO9
Molecular Weight497.59 g/mol
Exact Mass497.26
IUPAC Name[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl] 4-[methyl(prop-2-ynyl)amino]butanoate
SMILESC#CCN(C)CCCC(=O)O[C@@H]1OCC(OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C25H39NO9/c1-6-11-19(27)32-18-17-31-25(35-22(30)14-10-16-26(5)15-9-4)24(34-21(29)13-8-3)23(18)33-20(28)12-7-2/h4,18,23-25H,6-8,10-17H2,1-3,5H3/t18?,23-,24+,25-/m0/s1
InChIKeyJFAHBLJRHRRPDZ-VLFRXLNASA-N
XLogP2.37
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl] 4-[methyl(prop-2-ynyl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutyl]azanium bromide
CID 146629258
dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutyl]azanium
CID 146629259
dimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium
CID 146629273
dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium bromide
CID 146629275
dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium
CID 146629276
dimethyl-[4-oxo-4-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium bromide
CID 146629286
dimethyl-[4-oxo-4-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium
CID 146629287
dimethyl-[4-oxo-4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]-prop-2-ynylazanium
CID 146629291
[(2R,3R,4S,5R)-3,4,5-tri(butanoyloxy)-6-[2-[methyl(prop-2-ynyl)amino]ethoxy]oxan-2-yl]methyl butanoate
CID 146629292
dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium bromide
CID 146629299
dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium
CID 146629300
dimethyl-[2-oxo-2-[(3R,4S,5R)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxyethyl]-prop-2-ynylazanium chloride
CID 146629309

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl] 4-[methyl(prop-2-ynyl)amino]butanoate?
The IUPAC name of [(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl] 4-[methyl(prop-2-ynyl)amino]butanoate (CID 146668167) is [(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl] 4-[methyl(prop-2-ynyl)amino]butanoate.
What is the SMILES notation for [(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl] 4-[methyl(prop-2-ynyl)amino]butanoate?
The canonical SMILES for [(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl] 4-[methyl(prop-2-ynyl)amino]butanoate is C#CCN(C)CCCC(=O)O[C@@H]1OCC(OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC.
What is the InChIKey of [(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl] 4-[methyl(prop-2-ynyl)amino]butanoate?
The InChIKey is JFAHBLJRHRRPDZ-VLFRXLNASA-N. The full InChI is InChI=1S/C25H39NO9/c1-6-11-19(27)32-18-17-31-25(35-22(30)14-10-16-26(5)15-9-4)24(34-21(29)13-8-3)23(18)33-20(28)12-7-2/h4,18,23-25H,6-8,10-17H2,1-3,5H3/t18?,23-,24+,25-/m0/s1.
What are the key properties of [(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl] 4-[methyl(prop-2-ynyl)amino]butanoate?
[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl] 4-[methyl(prop-2-ynyl)amino]butanoate has a molecular weight of 497.59 g/mol, XLogP of 2.37, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl] 4-[methyl(prop-2-ynyl)amino]butanoate is sourced from PubChem (CID 146668167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).