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

C19H34O10 — CID 158944220

IUPAC4-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
SMILESCOC(=O)C(O)[C@H](C)C(=O)OC(C)(C)C.C[C@H](C(=O)OC(C)(C)C)C(O)C(=O)O
InChIInChI=1S/C10H18O5.C9H16O5/c1-6(7(11)9(13)14-5)8(12)15-10(2,3)4;1-5(6(10)7(11)12)8(13)14-9(2,3)4/h6-7,11H,1-5H3;5-6,10H,1-4H3,(H,11,12)/t6-,7?;5-,6?/m00/s1
InChIKeyJKPTYCTYVRAVNE-PBWXSBLHSA-N
MW422.47 g/mol
LogP0.91
Rot. Bonds6

About 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

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 (PubChem CID 158944220) has the molecular formula C19H34O10 and a molecular weight of 422.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID158944220
Molecular FormulaC19H34O10
Molecular Weight422.47 g/mol
Exact Mass422.22
IUPAC Name4-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
SMILESCOC(=O)C(O)[C@H](C)C(=O)OC(C)(C)C.C[C@H](C(=O)OC(C)(C)C)C(O)C(=O)O
InChIInChI=1S/C10H18O5.C9H16O5/c1-6(7(11)9(13)14-5)8(12)15-10(2,3)4;1-5(6(10)7(11)12)8(13)14-9(2,3)4/h6-7,11H,1-5H3;5-6,10H,1-4H3,(H,11,12)/t6-,7?;5-,6?/m00/s1
InChIKeyJKPTYCTYVRAVNE-PBWXSBLHSA-N
XLogP0.91
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid
CID 66039301
3-O-tert-butyl 1-O-methyl (2S)-2-methylpropanedioate
CID 91757639
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 10634159
ditert-butyl methyl methanetricarboxylate
CID 45278404
tert-butyl 3,3-diamino-2-methylpropanoate
CID 18761797
(2S)-2-hydroxy-2,3-dimethylbutanoic acid;methyl (2S)-2-hydroxy-3-methylbutanoate
CID 158364328
2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 175598067
(2S)-4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 86699111
[(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium
CID 7009962
tert-butyl (3S)-2-hydroxy-4-methyl-3-(methylamino)pentanoate
CID 87855920
methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134857565

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(O)[C@H](C)C(=O)OC(C)(C)C.C[C@H](C(=O)OC(C)(C)C)C(O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is JKPTYCTYVRAVNE-PBWXSBLHSA-N. The full InChI is InChI=1S/C10H18O5.C9H16O5/c1-6(7(11)9(13)14-5)8(12)15-10(2,3)4;1-5(6(10)7(11)12)8(13)14-9(2,3)4/h6-7,11H,1-5H3;5-6,10H,1-4H3,(H,11,12)/t6-,7?;5-,6?/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 422.47 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158944220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).