methyl (2R,3S)-3-(dimethylcarbamoyl)-2-hydroxy-2,5-dimethylhexanoate

C12H23NO4 — CID 135057161

IUPACmethyl (2R,3S)-3-(dimethylcarbamoyl)-2-hydroxy-2,5-dimethylhexanoate
SMILESCOC(=O)[C@](C)(O)[C@H](CC(C)C)C(=O)N(C)C
InChIInChI=1S/C12H23NO4/c1-8(2)7-9(10(14)13(4)5)12(3,16)11(15)17-6/h8-9,16H,7H2,1-6H3/t9-,12-/m1/s1
InChIKeyYQBSNEPAMVIYQA-BXKDBHETSA-N
MW245.32 g/mol
LogP0.66
Rot. Bonds5

About methyl (2R,3S)-3-(dimethylcarbamoyl)-2-hydroxy-2,5-dimethylhexanoate

methyl (2R,3S)-3-(dimethylcarbamoyl)-2-hydroxy-2,5-dimethylhexanoate (PubChem CID 135057161) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl (2R,3S)-3-(dimethylcarbamoyl)-2-hydroxy-2,5-dimethylhexanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(dimethylcarbamoyl)-2-hydroxy-2,5-dimethylhexanoate
PubChem CID135057161
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namemethyl (2R,3S)-3-(dimethylcarbamoyl)-2-hydroxy-2,5-dimethylhexanoate
SMILESCOC(=O)[C@](C)(O)[C@H](CC(C)C)C(=O)N(C)C
InChIInChI=1S/C12H23NO4/c1-8(2)7-9(10(14)13(4)5)12(3,16)11(15)17-6/h8-9,16H,7H2,1-6H3/t9-,12-/m1/s1
InChIKeyYQBSNEPAMVIYQA-BXKDBHETSA-N
XLogP0.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3S)-4-(dimethylamino)-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 101500704
methyl (2R,3S)-3-(dimethylcarbamoyl)-2-hydroxy-2-methylpentanoate
CID 101500712

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(dimethylcarbamoyl)-2-hydroxy-2,5-dimethylhexanoate?
The IUPAC name of methyl (2R,3S)-3-(dimethylcarbamoyl)-2-hydroxy-2,5-dimethylhexanoate (CID 135057161) is methyl (2R,3S)-3-(dimethylcarbamoyl)-2-hydroxy-2,5-dimethylhexanoate.
What is the SMILES notation for methyl (2R,3S)-3-(dimethylcarbamoyl)-2-hydroxy-2,5-dimethylhexanoate?
The canonical SMILES for methyl (2R,3S)-3-(dimethylcarbamoyl)-2-hydroxy-2,5-dimethylhexanoate is COC(=O)[C@](C)(O)[C@H](CC(C)C)C(=O)N(C)C.
What is the InChIKey of methyl (2R,3S)-3-(dimethylcarbamoyl)-2-hydroxy-2,5-dimethylhexanoate?
The InChIKey is YQBSNEPAMVIYQA-BXKDBHETSA-N. The full InChI is InChI=1S/C12H23NO4/c1-8(2)7-9(10(14)13(4)5)12(3,16)11(15)17-6/h8-9,16H,7H2,1-6H3/t9-,12-/m1/s1.
What are the key properties of methyl (2R,3S)-3-(dimethylcarbamoyl)-2-hydroxy-2,5-dimethylhexanoate?
methyl (2R,3S)-3-(dimethylcarbamoyl)-2-hydroxy-2,5-dimethylhexanoate has a molecular weight of 245.32 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(dimethylcarbamoyl)-2-hydroxy-2,5-dimethylhexanoate is sourced from PubChem (CID 135057161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).