6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(3-methyl-2-propan-2-ylbutyl)oxane-2-carboxylic acid

C18H35NO6 — CID 59867267

IUPAC6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(3-methyl-2-propan-2-ylbutyl)oxane-2-carboxylic acid
SMILES[2H]CC(O)C(O)C1OC(CC(C(C)C)C(C)C)(C(=O)O)CC(O)C1NC
InChIInChI=1S/C18H35NO6/c1-9(2)12(10(3)4)7-18(17(23)24)8-13(21)14(19-6)16(25-18)15(22)11(5)20/h9-16,19-22H,7-8H2,1-6H3,(H,23,24)/i5D
InChIKeyRAHMQNNTHLNDJN-UICOGKGYSA-N
MW362.49 g/mol
LogP0.61
Rot. Bonds9

About 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(3-methyl-2-propan-2-ylbutyl)oxane-2-carboxylic acid

6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(3-methyl-2-propan-2-ylbutyl)oxane-2-carboxylic acid (PubChem CID 59867267) has the molecular formula C18H35NO6 and a molecular weight of 362.49 g/mol. Its IUPAC name is 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(3-methyl-2-propan-2-ylbutyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(3-methyl-2-propan-2-ylbutyl)oxane-2-carboxylic acid
PubChem CID59867267
Molecular FormulaC18H35NO6
Molecular Weight362.49 g/mol
Exact Mass362.25
IUPAC Name6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(3-methyl-2-propan-2-ylbutyl)oxane-2-carboxylic acid
SMILES[2H]CC(O)C(O)C1OC(CC(C(C)C)C(C)C)(C(=O)O)CC(O)C1NC
InChIInChI=1S/C18H35NO6/c1-9(2)12(10(3)4)7-18(17(23)24)8-13(21)14(19-6)16(25-18)15(22)11(5)20/h9-16,19-22H,7-8H2,1-6H3,(H,23,24)/i5D
InChIKeyRAHMQNNTHLNDJN-UICOGKGYSA-N
XLogP0.61
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 50.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(4-methyl-3-propan-2-ylpentoxy)oxane-2-carboxylic acid
CID 59753273
2-[3-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-4-[1,5-bis[[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid
CID 59753294
2-[4-[1,5-bis[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-3-[2-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid
CID 59753264
6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-propan-2-yloxyoxane-2-carboxylic acid
CID 59002765
6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutoxy)oxane-2-carboxylic acid;methane
CID 162167278
3-deuterio-1-[4-hydroxy-3-(methylamino)-6-propan-2-yloxyoxan-2-yl]propane-1,2-diol;formic acid
CID 158886606
(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2,2,2-trideuterioacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 71312959
2-[1-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3-[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,5-dimethyl-4-propan-2-ylhexan-2-yl]oxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyloxane-2-carboxylic acid
CID 59859623
2-[2-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3-[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,5-dimethyl-4-propan-2-ylhexoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyloxane-2-carboxylic acid
CID 59859620
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;gold
CID 174845928
(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-hydroxy-2-prop-2-enyloxane-2-carboxylic acid
CID 53309739
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514

Frequently Asked Questions

What is the IUPAC name of 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(3-methyl-2-propan-2-ylbutyl)oxane-2-carboxylic acid?
The IUPAC name of 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(3-methyl-2-propan-2-ylbutyl)oxane-2-carboxylic acid (CID 59867267) is 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(3-methyl-2-propan-2-ylbutyl)oxane-2-carboxylic acid.
What is the SMILES notation for 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(3-methyl-2-propan-2-ylbutyl)oxane-2-carboxylic acid?
The canonical SMILES for 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(3-methyl-2-propan-2-ylbutyl)oxane-2-carboxylic acid is [2H]CC(O)C(O)C1OC(CC(C(C)C)C(C)C)(C(=O)O)CC(O)C1NC.
What is the InChIKey of 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(3-methyl-2-propan-2-ylbutyl)oxane-2-carboxylic acid?
The InChIKey is RAHMQNNTHLNDJN-UICOGKGYSA-N. The full InChI is InChI=1S/C18H35NO6/c1-9(2)12(10(3)4)7-18(17(23)24)8-13(21)14(19-6)16(25-18)15(22)11(5)20/h9-16,19-22H,7-8H2,1-6H3,(H,23,24)/i5D.
What are the key properties of 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(3-methyl-2-propan-2-ylbutyl)oxane-2-carboxylic acid?
6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(3-methyl-2-propan-2-ylbutyl)oxane-2-carboxylic acid has a molecular weight of 362.49 g/mol, XLogP of 0.61, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(3-methyl-2-propan-2-ylbutyl)oxane-2-carboxylic acid is sourced from PubChem (CID 59867267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).