2-methyl-4-(methylamino)-8-[[2,3,4-trihydroxy-5-(hydroxymethyl)oxan-2-yl]methylamino]octan-3-one

C17H34N2O6 — CID 155027212

IUPAC2-methyl-4-(methylamino)-8-[[2,3,4-trihydroxy-5-(hydroxymethyl)oxan-2-yl]methylamino]octan-3-one
SMILESCNC(CCCCNCC1(O)OCC(CO)C(O)C1O)C(=O)C(C)C
InChIInChI=1S/C17H34N2O6/c1-11(2)14(21)13(18-3)6-4-5-7-19-10-17(24)16(23)15(22)12(8-20)9-25-17/h11-13,15-16,18-20,22-24H,4-10H2,1-3H3
InChIKeyDVEMIZOSBNBRMV-UHFFFAOYSA-N
MW362.47 g/mol
LogP-1.39
Rot. Bonds11

About 2-methyl-4-(methylamino)-8-[[2,3,4-trihydroxy-5-(hydroxymethyl)oxan-2-yl]methylamino]octan-3-one

2-methyl-4-(methylamino)-8-[[2,3,4-trihydroxy-5-(hydroxymethyl)oxan-2-yl]methylamino]octan-3-one (PubChem CID 155027212) has the molecular formula C17H34N2O6 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-methyl-4-(methylamino)-8-[[2,3,4-trihydroxy-5-(hydroxymethyl)oxan-2-yl]methylamino]octan-3-one.

Molecular Properties

Compound Name2-methyl-4-(methylamino)-8-[[2,3,4-trihydroxy-5-(hydroxymethyl)oxan-2-yl]methylamino]octan-3-one
PubChem CID155027212
Molecular FormulaC17H34N2O6
Molecular Weight362.47 g/mol
Exact Mass362.24
IUPAC Name2-methyl-4-(methylamino)-8-[[2,3,4-trihydroxy-5-(hydroxymethyl)oxan-2-yl]methylamino]octan-3-one
SMILESCNC(CCCCNCC1(O)OCC(CO)C(O)C1O)C(=O)C(C)C
InChIInChI=1S/C17H34N2O6/c1-11(2)14(21)13(18-3)6-4-5-7-19-10-17(24)16(23)15(22)12(8-20)9-25-17/h11-13,15-16,18-20,22-24H,4-10H2,1-3H3
InChIKeyDVEMIZOSBNBRMV-UHFFFAOYSA-N
XLogP-1.39
TPSA131.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 5-1.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methyl-4-(methylamino)-8-[[2,3,4-trihydroxy-5-(hydroxymethyl)oxan-2-yl]methylamino]octan-3-one with MolForge

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Related Compounds

methyl 2-(methylamino)-6-[(2,6,7-trihydroxy-3-oxabicyclo[3.2.0]heptan-2-yl)methylamino]hexanoate
CID 118489125
(2S)-2-amino-6-[[(2R,3R,4R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid
CID 164899510
(2S)-2-[[(2S,3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]propanoic acid
CID 100966866
2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one
CID 139435461
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
(7S)-2-methyl-7,11-bis(methylamino)-4-[4-(methylamino)butyl]undecane-3,6-dione
CID 163648641
7-(2,2-dimethylpropylamino)-3-(methylamino)heptan-2-one
CID 131998735
(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[2-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]hexanoyl]amino]propanoyl]amino]propanoic acid
CID 126481426
1-methyl-3-[7-methyl-5-(methylamino)-6-oxooctyl]-1-[(2-methylpropan-2-yl)oxymethyl]urea
CID 167141308
ethane;6-methyl-4-(methylamino)-5-oxoheptanoic acid
CID 177135801
2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one
CID 146513972
5-methyl-N-(piperidin-2-ylmethyl)hexan-1-amine
CID 115325988

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(methylamino)-8-[[2,3,4-trihydroxy-5-(hydroxymethyl)oxan-2-yl]methylamino]octan-3-one?
The IUPAC name of 2-methyl-4-(methylamino)-8-[[2,3,4-trihydroxy-5-(hydroxymethyl)oxan-2-yl]methylamino]octan-3-one (CID 155027212) is 2-methyl-4-(methylamino)-8-[[2,3,4-trihydroxy-5-(hydroxymethyl)oxan-2-yl]methylamino]octan-3-one.
What is the SMILES notation for 2-methyl-4-(methylamino)-8-[[2,3,4-trihydroxy-5-(hydroxymethyl)oxan-2-yl]methylamino]octan-3-one?
The canonical SMILES for 2-methyl-4-(methylamino)-8-[[2,3,4-trihydroxy-5-(hydroxymethyl)oxan-2-yl]methylamino]octan-3-one is CNC(CCCCNCC1(O)OCC(CO)C(O)C1O)C(=O)C(C)C.
What is the InChIKey of 2-methyl-4-(methylamino)-8-[[2,3,4-trihydroxy-5-(hydroxymethyl)oxan-2-yl]methylamino]octan-3-one?
The InChIKey is DVEMIZOSBNBRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O6/c1-11(2)14(21)13(18-3)6-4-5-7-19-10-17(24)16(23)15(22)12(8-20)9-25-17/h11-13,15-16,18-20,22-24H,4-10H2,1-3H3.
What are the key properties of 2-methyl-4-(methylamino)-8-[[2,3,4-trihydroxy-5-(hydroxymethyl)oxan-2-yl]methylamino]octan-3-one?
2-methyl-4-(methylamino)-8-[[2,3,4-trihydroxy-5-(hydroxymethyl)oxan-2-yl]methylamino]octan-3-one has a molecular weight of 362.47 g/mol, XLogP of -1.39, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(methylamino)-8-[[2,3,4-trihydroxy-5-(hydroxymethyl)oxan-2-yl]methylamino]octan-3-one is sourced from PubChem (CID 155027212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).