8-(2-aminoethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one

C10H22N2O6 — CID 163668162

IUPAC8-(2-aminoethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one
SMILESCCC(=O)C(O)C(O)C(O)C(O)C(O)NCCN
InChIInChI=1S/C10H22N2O6/c1-2-5(13)6(14)7(15)8(16)9(17)10(18)12-4-3-11/h6-10,12,14-18H,2-4,11H2,1H3
InChIKeyJAFWNXQVDDXKFR-UHFFFAOYSA-N
MW266.29 g/mol
LogP-3.72
Rot. Bonds9

About 8-(2-aminoethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one

8-(2-aminoethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one (PubChem CID 163668162) has the molecular formula C10H22N2O6 and a molecular weight of 266.29 g/mol. Its IUPAC name is 8-(2-aminoethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one.

Molecular Properties

Compound Name8-(2-aminoethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one
PubChem CID163668162
Molecular FormulaC10H22N2O6
Molecular Weight266.29 g/mol
Exact Mass266.15
IUPAC Name8-(2-aminoethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one
SMILESCCC(=O)C(O)C(O)C(O)C(O)C(O)NCCN
InChIInChI=1S/C10H22N2O6/c1-2-5(13)6(14)7(15)8(16)9(17)10(18)12-4-3-11/h6-10,12,14-18H,2-4,11H2,1H3
InChIKeyJAFWNXQVDDXKFR-UHFFFAOYSA-N
XLogP-3.72
TPSA156.27 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.29
LogP ≤ 5-3.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2-aminoethylamino)propane-1,2-diol
CID 174340502
(2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide
CID 59188977
(2R,3S,4S,5S)-N-[2-(2-aminoethylamino)ethyl]-2,3,4,5,7-pentahydroxy-6-oxoheptanamide
CID 88892403
N-(2-aminoethyl)-2,3,4,5-tetrahydroxy-N'-propylhexanediamide
CID 91190770
(3S,4S)-6-(2-aminoethylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 89221641
2-(2-aminoethylamino)butanamide
CID 62900229
N-(2-aminoethyl)-3-methyl-4-oxohexanamide
CID 145348693
8-amino-4-(ethylamino)octan-3-one
CID 20755672
methyl 2,4-dihydroxy-3-methyl-5-oxoheptanoate
CID 88863835
2-(2-aminoethylamino)propanamide
CID 20551229
methyl (2R,3R)-7-(butylamino)-2,3-dihydroxy-4-oxoheptanoate;methyl (2R,3R)-7-[2-(butylamino)ethylamino]-2,3-dihydroxy-4-oxoheptanoate;methyl (2R,3R)-7-[2-[2-(butylamino)ethylamino]ethylamino]-2,3-dihydroxy-4-oxoheptanoate;methyl (2R,3R)-7-[2-[2-[2-(butylamino)ethylamino]ethylamino]ethylamino]-2,3-dihydroxy-4-oxoheptanoate;methyl (2S,3R,4S,5R)-9-[2-[2-[2-(butylamino)ethylamino]ethylamino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxononanoate;methyl (2S,3R,4S,5R)-9-[2-[2-(butylamino)ethylamino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxononanoate;methyl (2S,3R,4S,5R)-9-[2-(butylamino)ethylamino]-2,3,4,5-tetrahydroxy-6-oxononanoate;methyl (2S,3S,4S,5R)-9-(butylamino)-2,3,4,5-tetrahydroxy-6-oxononanoate
CID 159727702
(2S,3S)-2-(2-aminoethylamino)-3-methylpentanoic acid
CID 71365518

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one?
The IUPAC name of 8-(2-aminoethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one (CID 163668162) is 8-(2-aminoethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one.
What is the SMILES notation for 8-(2-aminoethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one?
The canonical SMILES for 8-(2-aminoethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one is CCC(=O)C(O)C(O)C(O)C(O)C(O)NCCN.
What is the InChIKey of 8-(2-aminoethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one?
The InChIKey is JAFWNXQVDDXKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O6/c1-2-5(13)6(14)7(15)8(16)9(17)10(18)12-4-3-11/h6-10,12,14-18H,2-4,11H2,1H3.
What are the key properties of 8-(2-aminoethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one?
8-(2-aminoethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one has a molecular weight of 266.29 g/mol, XLogP of -3.72, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one is sourced from PubChem (CID 163668162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).