[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] 6,6-diaminohexanoate

C11H22N2O6 — CID 91359015

IUPAC[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] 6,6-diaminohexanoate
SMILESNC(N)CCCCC(=O)OCC(=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H22N2O6/c12-9(13)3-1-2-4-10(17)19-6-8(16)11(18)7(15)5-14/h7,9,11,14-15,18H,1-6,12-13H2/t7-,11-/m1/s1
InChIKeyYUAFHWFZXBFBNF-RDDDGLTNSA-N
MW278.31 g/mol
LogP-2.38
Rot. Bonds10

About [(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] 6,6-diaminohexanoate

[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] 6,6-diaminohexanoate (PubChem CID 91359015) has the molecular formula C11H22N2O6 and a molecular weight of 278.31 g/mol. Its IUPAC name is [(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] 6,6-diaminohexanoate.

Molecular Properties

Compound Name[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] 6,6-diaminohexanoate
PubChem CID91359015
Molecular FormulaC11H22N2O6
Molecular Weight278.31 g/mol
Exact Mass278.15
IUPAC Name[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] 6,6-diaminohexanoate
SMILESNC(N)CCCCC(=O)OCC(=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H22N2O6/c12-9(13)3-1-2-4-10(17)19-6-8(16)11(18)7(15)5-14/h7,9,11,14-15,18H,1-6,12-13H2/t7-,11-/m1/s1
InChIKeyYUAFHWFZXBFBNF-RDDDGLTNSA-N
XLogP-2.38
TPSA156.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-2.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] 6,6-diaminohexanoate?
The IUPAC name of [(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] 6,6-diaminohexanoate (CID 91359015) is [(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] 6,6-diaminohexanoate.
What is the SMILES notation for [(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] 6,6-diaminohexanoate?
The canonical SMILES for [(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] 6,6-diaminohexanoate is NC(N)CCCCC(=O)OCC(=O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] 6,6-diaminohexanoate?
The InChIKey is YUAFHWFZXBFBNF-RDDDGLTNSA-N. The full InChI is InChI=1S/C11H22N2O6/c12-9(13)3-1-2-4-10(17)19-6-8(16)11(18)7(15)5-14/h7,9,11,14-15,18H,1-6,12-13H2/t7-,11-/m1/s1.
What are the key properties of [(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] 6,6-diaminohexanoate?
[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] 6,6-diaminohexanoate has a molecular weight of 278.31 g/mol, XLogP of -2.38, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] 6,6-diaminohexanoate is sourced from PubChem (CID 91359015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).