benzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid

C19H30O6 — CID 161313250

IUPACbenzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](O)C(=O)O.CC(C)(C)[C@H](O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H18O3.C6H12O3/c1-13(2,3)11(14)12(15)16-9-10-7-5-4-6-8-10;1-6(2,3)4(7)5(8)9/h4-8,11,14H,9H2,1-3H3;4,7H,1-3H3,(H,8,9)/t11-;4-/m11/s1
InChIKeyVJDYBKIQLDKDBX-GFEFYVLUSA-N
MW354.44 g/mol
LogP2.61
Rot. Bonds4

About benzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid

benzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid (PubChem CID 161313250) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is benzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Namebenzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid
PubChem CID161313250
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Namebenzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](O)C(=O)O.CC(C)(C)[C@H](O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H18O3.C6H12O3/c1-13(2,3)11(14)12(15)16-9-10-7-5-4-6-8-10;1-6(2,3)4(7)5(8)9/h4-8,11,14H,9H2,1-3H3;4,7H,1-3H3,(H,8,9)/t11-;4-/m11/s1
InChIKeyVJDYBKIQLDKDBX-GFEFYVLUSA-N
XLogP2.61
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
(3,3-dimethyl-1-oxo-1-phenylmethoxybutan-2-yl)azanium chloride
CID 85291295
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl 2-amino-2-hydroxyacetate
CID 123342440
4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid
CID 174603528
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid?
The IUPAC name of benzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid (CID 161313250) is benzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid.
What is the SMILES notation for benzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid?
The canonical SMILES for benzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](O)C(=O)O.CC(C)(C)[C@H](O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid?
The InChIKey is VJDYBKIQLDKDBX-GFEFYVLUSA-N. The full InChI is InChI=1S/C13H18O3.C6H12O3/c1-13(2,3)11(14)12(15)16-9-10-7-5-4-6-8-10;1-6(2,3)4(7)5(8)9/h4-8,11,14H,9H2,1-3H3;4,7H,1-3H3,(H,8,9)/t11-;4-/m11/s1.
What are the key properties of benzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid?
benzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid has a molecular weight of 354.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid is sourced from PubChem (CID 161313250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).