4-O-tert-butyl 1-O-methyl (2S,3S)-2-[(2S)-butan-2-yl]-3-hydroxy-2-methylbutanedioate

C14H26O5 — CID 72696189

IUPAC4-O-tert-butyl 1-O-methyl (2S,3S)-2-[(2S)-butan-2-yl]-3-hydroxy-2-methylbutanedioate
SMILESCC[C@H](C)[C@](C)(C(=O)OC)[C@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26O5/c1-8-9(2)14(6,12(17)18-7)10(15)11(16)19-13(3,4)5/h9-10,15H,8H2,1-7H3/t9-,10+,14-/m0/s1
InChIKeyQLUHTWSIMXAMTI-RBZYPMLTSA-N
MW274.36 g/mol
LogP1.91
Rot. Bonds5

About 4-O-tert-butyl 1-O-methyl (2S,3S)-2-[(2S)-butan-2-yl]-3-hydroxy-2-methylbutanedioate

4-O-tert-butyl 1-O-methyl (2S,3S)-2-[(2S)-butan-2-yl]-3-hydroxy-2-methylbutanedioate (PubChem CID 72696189) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2S,3S)-2-[(2S)-butan-2-yl]-3-hydroxy-2-methylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl (2S,3S)-2-[(2S)-butan-2-yl]-3-hydroxy-2-methylbutanedioate
PubChem CID72696189
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Name4-O-tert-butyl 1-O-methyl (2S,3S)-2-[(2S)-butan-2-yl]-3-hydroxy-2-methylbutanedioate
SMILESCC[C@H](C)[C@](C)(C(=O)OC)[C@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26O5/c1-8-9(2)14(6,12(17)18-7)10(15)11(16)19-13(3,4)5/h9-10,15H,8H2,1-7H3/t9-,10+,14-/m0/s1
InChIKeyQLUHTWSIMXAMTI-RBZYPMLTSA-N
XLogP1.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-O-tert-butyl 1-O-methyl (2S,3S)-2-[(2S)-butan-2-yl]-3-hydroxy-2-methylbutanedioate with MolForge

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Related Compounds

methyl 2,3-dimethyl-2-silylpentanoate
CID 173470080
methyl 2-ethyl-2,3-dimethylpentanoate
CID 23269301
3-O-tert-butyl 1-O-methyl (2S)-2-methylpropanedioate
CID 91757639
tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl (2R)-2-hydrazinylbutanoate
CID 140972061
tert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate
CID 87468995
(2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid
CID 171975694
tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate
CID 123557963
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
methyl (2R)-2-ethyl-2,3-dimethylbutanoate
CID 118967887
tert-butyl (2S)-3-amino-2-methoxybutanoate
CID 141193665
tert-butyl 2-ethylhex-4-enoate
CID 141287366

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (2S,3S)-2-[(2S)-butan-2-yl]-3-hydroxy-2-methylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl (2S,3S)-2-[(2S)-butan-2-yl]-3-hydroxy-2-methylbutanedioate (CID 72696189) is 4-O-tert-butyl 1-O-methyl (2S,3S)-2-[(2S)-butan-2-yl]-3-hydroxy-2-methylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2S,3S)-2-[(2S)-butan-2-yl]-3-hydroxy-2-methylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2S,3S)-2-[(2S)-butan-2-yl]-3-hydroxy-2-methylbutanedioate is CC[C@H](C)[C@](C)(C(=O)OC)[C@H](O)C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl (2S,3S)-2-[(2S)-butan-2-yl]-3-hydroxy-2-methylbutanedioate?
The InChIKey is QLUHTWSIMXAMTI-RBZYPMLTSA-N. The full InChI is InChI=1S/C14H26O5/c1-8-9(2)14(6,12(17)18-7)10(15)11(16)19-13(3,4)5/h9-10,15H,8H2,1-7H3/t9-,10+,14-/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-methyl (2S,3S)-2-[(2S)-butan-2-yl]-3-hydroxy-2-methylbutanedioate?
4-O-tert-butyl 1-O-methyl (2S,3S)-2-[(2S)-butan-2-yl]-3-hydroxy-2-methylbutanedioate has a molecular weight of 274.36 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl (2S,3S)-2-[(2S)-butan-2-yl]-3-hydroxy-2-methylbutanedioate is sourced from PubChem (CID 72696189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).