4-O-[(2S,3R,4S,5R)-1-amino-2,3,4,5-tetrahydroxy-6-oxohexyl] 1-O-methyl butanedioate

C11H19NO9 — CID 102445847

IUPAC4-O-[(2S,3R,4S,5R)-1-amino-2,3,4,5-tetrahydroxy-6-oxohexyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OC(N)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C11H19NO9/c1-20-6(15)2-3-7(16)21-11(12)10(19)9(18)8(17)5(14)4-13/h4-5,8-11,14,17-19H,2-3,12H2,1H3/t5-,8+,9+,10-,11?/m0/s1
InChIKeyUBTUOPHRKBOZBI-YYIAWMQLSA-N
MW309.27 g/mol
LogP-3.59
Rot. Bonds9

About 4-O-[(2S,3R,4S,5R)-1-amino-2,3,4,5-tetrahydroxy-6-oxohexyl] 1-O-methyl butanedioate

4-O-[(2S,3R,4S,5R)-1-amino-2,3,4,5-tetrahydroxy-6-oxohexyl] 1-O-methyl butanedioate (PubChem CID 102445847) has the molecular formula C11H19NO9 and a molecular weight of 309.27 g/mol. Its IUPAC name is 4-O-[(2S,3R,4S,5R)-1-amino-2,3,4,5-tetrahydroxy-6-oxohexyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[(2S,3R,4S,5R)-1-amino-2,3,4,5-tetrahydroxy-6-oxohexyl] 1-O-methyl butanedioate
PubChem CID102445847
Molecular FormulaC11H19NO9
Molecular Weight309.27 g/mol
Exact Mass309.11
IUPAC Name4-O-[(2S,3R,4S,5R)-1-amino-2,3,4,5-tetrahydroxy-6-oxohexyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OC(N)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C11H19NO9/c1-20-6(15)2-3-7(16)21-11(12)10(19)9(18)8(17)5(14)4-13/h4-5,8-11,14,17-19H,2-3,12H2,1H3/t5-,8+,9+,10-,11?/m0/s1
InChIKeyUBTUOPHRKBOZBI-YYIAWMQLSA-N
XLogP-3.59
TPSA176.61 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 5-3.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-O-[(2S,3R,4S,5R)-1-amino-2,3,4,5-tetrahydroxy-6-oxohexyl] 1-O-methyl butanedioate 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

methyl 5-amino-6-oxohexanoate
CID 78438770
dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659
propyl 2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 21477324
methyl 3-formyl-4-methoxy-4-sulfanylidenebutanoate
CID 166060598
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate
CID 88664091
methyl 4-amino-5-formyloxypentanoate
CID 58299455
dimethyl 2,3-dibromobutanedioate;2,3,4-trihydroxybutanal
CID 174484722
4-O-ethyl 1-O-methyl butanedioate
CID 522068
butanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] propanoate
CID 87698654
6-O-(1,2-dihydroxyethyl) 1-O-methyl hexanedioate
CID 174628975
acetyl (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87902717
methyl (4R)-4-formylhexanoate
CID 12728710

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2S,3R,4S,5R)-1-amino-2,3,4,5-tetrahydroxy-6-oxohexyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[(2S,3R,4S,5R)-1-amino-2,3,4,5-tetrahydroxy-6-oxohexyl] 1-O-methyl butanedioate (CID 102445847) is 4-O-[(2S,3R,4S,5R)-1-amino-2,3,4,5-tetrahydroxy-6-oxohexyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[(2S,3R,4S,5R)-1-amino-2,3,4,5-tetrahydroxy-6-oxohexyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[(2S,3R,4S,5R)-1-amino-2,3,4,5-tetrahydroxy-6-oxohexyl] 1-O-methyl butanedioate is COC(=O)CCC(=O)OC(N)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O.
What is the InChIKey of 4-O-[(2S,3R,4S,5R)-1-amino-2,3,4,5-tetrahydroxy-6-oxohexyl] 1-O-methyl butanedioate?
The InChIKey is UBTUOPHRKBOZBI-YYIAWMQLSA-N. The full InChI is InChI=1S/C11H19NO9/c1-20-6(15)2-3-7(16)21-11(12)10(19)9(18)8(17)5(14)4-13/h4-5,8-11,14,17-19H,2-3,12H2,1H3/t5-,8+,9+,10-,11?/m0/s1.
What are the key properties of 4-O-[(2S,3R,4S,5R)-1-amino-2,3,4,5-tetrahydroxy-6-oxohexyl] 1-O-methyl butanedioate?
4-O-[(2S,3R,4S,5R)-1-amino-2,3,4,5-tetrahydroxy-6-oxohexyl] 1-O-methyl butanedioate has a molecular weight of 309.27 g/mol, XLogP of -3.59, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2S,3R,4S,5R)-1-amino-2,3,4,5-tetrahydroxy-6-oxohexyl] 1-O-methyl butanedioate is sourced from PubChem (CID 102445847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).