(2S)-2-hydroxy-2,3-dimethylbutanoic acid;methyl (2S)-2-hydroxy-3-methylbutanoate

C12H24O6 — CID 158364328

IUPAC(2S)-2-hydroxy-2,3-dimethylbutanoic acid;methyl (2S)-2-hydroxy-3-methylbutanoate
SMILESCC(C)[C@](C)(O)C(=O)O.COC(=O)[C@@H](O)C(C)C
InChIInChI=1S/2C6H12O3/c1-4(2)6(3,9)5(7)8;1-4(2)5(7)6(8)9-3/h4,9H,1-3H3,(H,7,8);4-5,7H,1-3H3/t6-;5-/m00/s1
InChIKeyGTVNUKUBVGLKDU-MENMJLHVSA-N
MW264.32 g/mol
LogP0.65
Rot. Bonds4

About (2S)-2-hydroxy-2,3-dimethylbutanoic acid;methyl (2S)-2-hydroxy-3-methylbutanoate

(2S)-2-hydroxy-2,3-dimethylbutanoic acid;methyl (2S)-2-hydroxy-3-methylbutanoate (PubChem CID 158364328) has the molecular formula C12H24O6 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S)-2-hydroxy-2,3-dimethylbutanoic acid;methyl (2S)-2-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-hydroxy-2,3-dimethylbutanoic acid;methyl (2S)-2-hydroxy-3-methylbutanoate
PubChem CID158364328
Molecular FormulaC12H24O6
Molecular Weight264.32 g/mol
Exact Mass264.16
IUPAC Name(2S)-2-hydroxy-2,3-dimethylbutanoic acid;methyl (2S)-2-hydroxy-3-methylbutanoate
SMILESCC(C)[C@](C)(O)C(=O)O.COC(=O)[C@@H](O)C(C)C
InChIInChI=1S/2C6H12O3/c1-4(2)6(3,9)5(7)8;1-4(2)5(7)6(8)9-3/h4,9H,1-3H3,(H,7,8);4-5,7H,1-3H3/t6-;5-/m00/s1
InChIKeyGTVNUKUBVGLKDU-MENMJLHVSA-N
XLogP0.65
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-2-methylpropanoic acid;methyl 2-hydroxypropanoate
CID 159015634
4-O-tert-butyl 1-O-methyl (3S)-2-hydroxy-3-methylbutanedioate;(3S)-2-hydroxy-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 158944220
(2R,3R)-3-hydroxy-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid
CID 162867940
methyl (2S)-2-hydroxy-3,3-dimethylbutanoate
CID 10953657
2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid
CID 66039301
dimethyl 2,3-dihydroxy-2-methylbutanedioate
CID 22946220
dimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate
CID 59873550
[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl] (2R)-2-hydroxy-3-methylbutanoate
CID 163043863
(2R)-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 103927053
2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 54951162
methyl 3-amino-2-hydroxybutanoate;hydrochloride
CID 135262653
(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoic acid
CID 57343420

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2,3-dimethylbutanoic acid;methyl (2S)-2-hydroxy-3-methylbutanoate?
The IUPAC name of (2S)-2-hydroxy-2,3-dimethylbutanoic acid;methyl (2S)-2-hydroxy-3-methylbutanoate (CID 158364328) is (2S)-2-hydroxy-2,3-dimethylbutanoic acid;methyl (2S)-2-hydroxy-3-methylbutanoate.
What is the SMILES notation for (2S)-2-hydroxy-2,3-dimethylbutanoic acid;methyl (2S)-2-hydroxy-3-methylbutanoate?
The canonical SMILES for (2S)-2-hydroxy-2,3-dimethylbutanoic acid;methyl (2S)-2-hydroxy-3-methylbutanoate is CC(C)[C@](C)(O)C(=O)O.COC(=O)[C@@H](O)C(C)C.
What is the InChIKey of (2S)-2-hydroxy-2,3-dimethylbutanoic acid;methyl (2S)-2-hydroxy-3-methylbutanoate?
The InChIKey is GTVNUKUBVGLKDU-MENMJLHVSA-N. The full InChI is InChI=1S/2C6H12O3/c1-4(2)6(3,9)5(7)8;1-4(2)5(7)6(8)9-3/h4,9H,1-3H3,(H,7,8);4-5,7H,1-3H3/t6-;5-/m00/s1.
What are the key properties of (2S)-2-hydroxy-2,3-dimethylbutanoic acid;methyl (2S)-2-hydroxy-3-methylbutanoate?
(2S)-2-hydroxy-2,3-dimethylbutanoic acid;methyl (2S)-2-hydroxy-3-methylbutanoate has a molecular weight of 264.32 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2,3-dimethylbutanoic acid;methyl (2S)-2-hydroxy-3-methylbutanoate is sourced from PubChem (CID 158364328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).