[(2R,3S,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C19H34N2O9 — CID 139295368

IUPAC[(2R,3S,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCCC(=O)N[C@H]1C(O)O[C@H](COC(=O)CCCNC(=O)OC(C)(C)C)[C@@H](O)C1O
InChIInChI=1S/C19H34N2O9/c1-5-7-12(22)21-14-16(25)15(24)11(29-17(14)26)10-28-13(23)8-6-9-20-18(27)30-19(2,3)4/h11,14-17,24-26H,5-10H2,1-4H3,(H,20,27)(H,21,22)/t11-,14-,15-,16?,17?/m1/s1
InChIKeyQEQFDACCNCOLDL-JXGMDYFLSA-N
MW434.49 g/mol
LogP-0.44
Rot. Bonds9

About [(2R,3S,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(2R,3S,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 139295368) has the molecular formula C19H34N2O9 and a molecular weight of 434.49 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID139295368
Molecular FormulaC19H34N2O9
Molecular Weight434.49 g/mol
Exact Mass434.23
IUPAC Name[(2R,3S,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCCC(=O)N[C@H]1C(O)O[C@H](COC(=O)CCCNC(=O)OC(C)(C)C)[C@@H](O)C1O
InChIInChI=1S/C19H34N2O9/c1-5-7-12(22)21-14-16(25)15(24)11(29-17(14)26)10-28-13(23)8-6-9-20-18(27)30-19(2,3)4/h11,14-17,24-26H,5-10H2,1-4H3,(H,20,27)(H,21,22)/t11-,14-,15-,16?,17?/m1/s1
InChIKeyQEQFDACCNCOLDL-JXGMDYFLSA-N
XLogP-0.44
TPSA163.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]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

[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate
CID 139295403
4-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
CID 139295352
[2-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-trimethylazanium;hydrochloride
CID 159491582
[(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate
CID 69271413
[(2R,3S,4R,5R)-5-(butanoylamino)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl 4-aminobutanoate
CID 139295250
[(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 95369557
N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(2-methoxyethoxymethyl)oxan-3-yl]butanamide
CID 139295558
N-[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 58852887
N-[(5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 71235358
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 90352171
[(2R,3S,4R,5R)-5-(butanoylamino)-3-(cyclohexylcarbamoyloxy)-4,6-dihydroxyoxan-2-yl]methyl 4-(cyclohexylamino)-4-oxobutanoate
CID 139295340
tert-butyl N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 59854312

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [(2R,3S,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 139295368) is [(2R,3S,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [(2R,3S,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCCC(=O)N[C@H]1C(O)O[C@H](COC(=O)CCCNC(=O)OC(C)(C)C)[C@@H](O)C1O.
What is the InChIKey of [(2R,3S,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is QEQFDACCNCOLDL-JXGMDYFLSA-N. The full InChI is InChI=1S/C19H34N2O9/c1-5-7-12(22)21-14-16(25)15(24)11(29-17(14)26)10-28-13(23)8-6-9-20-18(27)30-19(2,3)4/h11,14-17,24-26H,5-10H2,1-4H3,(H,20,27)(H,21,22)/t11-,14-,15-,16?,17?/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[(2R,3S,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 434.49 g/mol, XLogP of -0.44, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 139295368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).