[(2R,3S,4R,5R)-3-(2-aminoacetyl)oxy-4,5,6-trihydroxy-1-oxohexan-2-yl] 2-aminoacetate

C10H18N2O8 — CID 91155465

IUPAC[(2R,3S,4R,5R)-3-(2-aminoacetyl)oxy-4,5,6-trihydroxy-1-oxohexan-2-yl] 2-aminoacetate
SMILESNCC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](C=O)OC(=O)CN
InChIInChI=1S/C10H18N2O8/c11-1-7(16)19-6(4-14)10(20-8(17)2-12)9(18)5(15)3-13/h4-6,9-10,13,15,18H,1-3,11-12H2/t5-,6+,9-,10-/m1/s1
InChIKeyBXLVJDIGTDCGNB-MLTZYSBQSA-N
MW294.26 g/mol
LogP-4.36
Rot. Bonds9

About [(2R,3S,4R,5R)-3-(2-aminoacetyl)oxy-4,5,6-trihydroxy-1-oxohexan-2-yl] 2-aminoacetate

[(2R,3S,4R,5R)-3-(2-aminoacetyl)oxy-4,5,6-trihydroxy-1-oxohexan-2-yl] 2-aminoacetate (PubChem CID 91155465) has the molecular formula C10H18N2O8 and a molecular weight of 294.26 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3-(2-aminoacetyl)oxy-4,5,6-trihydroxy-1-oxohexan-2-yl] 2-aminoacetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3-(2-aminoacetyl)oxy-4,5,6-trihydroxy-1-oxohexan-2-yl] 2-aminoacetate
PubChem CID91155465
Molecular FormulaC10H18N2O8
Molecular Weight294.26 g/mol
Exact Mass294.11
IUPAC Name[(2R,3S,4R,5R)-3-(2-aminoacetyl)oxy-4,5,6-trihydroxy-1-oxohexan-2-yl] 2-aminoacetate
SMILESNCC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](C=O)OC(=O)CN
InChIInChI=1S/C10H18N2O8/c11-1-7(16)19-6(4-14)10(20-8(17)2-12)9(18)5(15)3-13/h4-6,9-10,13,15,18H,1-3,11-12H2/t5-,6+,9-,10-/m1/s1
InChIKeyBXLVJDIGTDCGNB-MLTZYSBQSA-N
XLogP-4.36
TPSA182.40 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 5-4.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-3-(2-aminoacetyl)oxy-4,5,6-trihydroxy-1-oxohexan-2-yl] 2-aminoacetate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] propanoate
CID 87698863
[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate
CID 87698385
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbamate
CID 87990726
[(2R,3R)-3,4-dihydroxy-1-oxobutan-2-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 87662702
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 18600432
(2S)-2-amino-4-oxo-4-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid
CID 57134654
[(2R,3S,4S,5R)-5,6-dihydroxy-3,4-di(octanoyloxy)-1-oxohexan-2-yl] octanoate
CID 54080902
tris((2R,3S,4R,5R)-2-(2-aminoacetyl)oxy-3,4,5,6-tetrahydroxyhexanoate);iron(3+)
CID 22813177
(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
CID 19078074
[(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate
CID 54323669
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
CID 57158396
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal
CID 135149067

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3-(2-aminoacetyl)oxy-4,5,6-trihydroxy-1-oxohexan-2-yl] 2-aminoacetate?
The IUPAC name of [(2R,3S,4R,5R)-3-(2-aminoacetyl)oxy-4,5,6-trihydroxy-1-oxohexan-2-yl] 2-aminoacetate (CID 91155465) is [(2R,3S,4R,5R)-3-(2-aminoacetyl)oxy-4,5,6-trihydroxy-1-oxohexan-2-yl] 2-aminoacetate.
What is the SMILES notation for [(2R,3S,4R,5R)-3-(2-aminoacetyl)oxy-4,5,6-trihydroxy-1-oxohexan-2-yl] 2-aminoacetate?
The canonical SMILES for [(2R,3S,4R,5R)-3-(2-aminoacetyl)oxy-4,5,6-trihydroxy-1-oxohexan-2-yl] 2-aminoacetate is NCC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](C=O)OC(=O)CN.
What is the InChIKey of [(2R,3S,4R,5R)-3-(2-aminoacetyl)oxy-4,5,6-trihydroxy-1-oxohexan-2-yl] 2-aminoacetate?
The InChIKey is BXLVJDIGTDCGNB-MLTZYSBQSA-N. The full InChI is InChI=1S/C10H18N2O8/c11-1-7(16)19-6(4-14)10(20-8(17)2-12)9(18)5(15)3-13/h4-6,9-10,13,15,18H,1-3,11-12H2/t5-,6+,9-,10-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3-(2-aminoacetyl)oxy-4,5,6-trihydroxy-1-oxohexan-2-yl] 2-aminoacetate?
[(2R,3S,4R,5R)-3-(2-aminoacetyl)oxy-4,5,6-trihydroxy-1-oxohexan-2-yl] 2-aminoacetate has a molecular weight of 294.26 g/mol, XLogP of -4.36, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3-(2-aminoacetyl)oxy-4,5,6-trihydroxy-1-oxohexan-2-yl] 2-aminoacetate is sourced from PubChem (CID 91155465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).