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

C19H37NO7 — CID 59753273

IUPAC6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(4-methyl-3-propan-2-ylpentoxy)oxane-2-carboxylic acid
SMILES[2H]CC(O)C(O)C1OC(OCCC(C(C)C)C(C)C)(C(=O)O)CC(O)C1NC
InChIInChI=1S/C19H37NO7/c1-10(2)13(11(3)4)7-8-26-19(18(24)25)9-14(22)15(20-6)17(27-19)16(23)12(5)21/h10-17,20-23H,7-9H2,1-6H3,(H,24,25)/i5D
InChIKeyURNZGOQMNKEEDY-UICOGKGYSA-N
MW392.51 g/mol
LogP0.58
Rot. Bonds11

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

6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(4-methyl-3-propan-2-ylpentoxy)oxane-2-carboxylic acid (PubChem CID 59753273) has the molecular formula C19H37NO7 and a molecular weight of 392.51 g/mol. Its IUPAC name is 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(4-methyl-3-propan-2-ylpentoxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(4-methyl-3-propan-2-ylpentoxy)oxane-2-carboxylic acid
PubChem CID59753273
Molecular FormulaC19H37NO7
Molecular Weight392.51 g/mol
Exact Mass392.26
IUPAC Name6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(4-methyl-3-propan-2-ylpentoxy)oxane-2-carboxylic acid
SMILES[2H]CC(O)C(O)C1OC(OCCC(C(C)C)C(C)C)(C(=O)O)CC(O)C1NC
InChIInChI=1S/C19H37NO7/c1-10(2)13(11(3)4)7-8-26-19(18(24)25)9-14(22)15(20-6)17(27-19)16(23)12(5)21/h10-17,20-23H,7-9H2,1-6H3,(H,24,25)/i5D
InChIKeyURNZGOQMNKEEDY-UICOGKGYSA-N
XLogP0.58
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

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-(methylamino)-2-(3-methyl-2-propan-2-ylbutyl)oxane-2-carboxylic acid
CID 59867267
6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutoxy)oxane-2-carboxylic acid;methane
CID 162167278
6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-propan-2-yloxyoxane-2-carboxylic acid
CID 59002765
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
(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-propoxyoxane-2-carboxylic acid
CID 25113110
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-prop-2-enoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14072189
(2R,5R)-5-acetamido-4-hydroxy-2-[(3R)-2,3,4,5-tetrahydroxypentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 71287920
(4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175567334
5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
CID 164764589

Frequently Asked Questions

What is the IUPAC name of 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(4-methyl-3-propan-2-ylpentoxy)oxane-2-carboxylic acid?
The IUPAC name of 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(4-methyl-3-propan-2-ylpentoxy)oxane-2-carboxylic acid (CID 59753273) is 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(4-methyl-3-propan-2-ylpentoxy)oxane-2-carboxylic acid.
What is the SMILES notation for 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(4-methyl-3-propan-2-ylpentoxy)oxane-2-carboxylic acid?
The canonical SMILES for 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(4-methyl-3-propan-2-ylpentoxy)oxane-2-carboxylic acid is [2H]CC(O)C(O)C1OC(OCCC(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-(4-methyl-3-propan-2-ylpentoxy)oxane-2-carboxylic acid?
The InChIKey is URNZGOQMNKEEDY-UICOGKGYSA-N. The full InChI is InChI=1S/C19H37NO7/c1-10(2)13(11(3)4)7-8-26-19(18(24)25)9-14(22)15(20-6)17(27-19)16(23)12(5)21/h10-17,20-23H,7-9H2,1-6H3,(H,24,25)/i5D.
What are the key properties of 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(4-methyl-3-propan-2-ylpentoxy)oxane-2-carboxylic acid?
6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(4-methyl-3-propan-2-ylpentoxy)oxane-2-carboxylic acid has a molecular weight of 392.51 g/mol, XLogP of 0.58, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(4-methyl-3-propan-2-ylpentoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 59753273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).