4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (2R)-2-(sulfanylmethyl)butanedioate

C14H28O4SSi — CID 159236421

IUPAC4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (2R)-2-(sulfanylmethyl)butanedioate
SMILESCC(C)(C)OC(=O)C[C@@H](CS)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C14H28O4SSi/c1-14(2,3)18-12(15)9-11(10-19)13(16)17-7-8-20(4,5)6/h11,19H,7-10H2,1-6H3/t11-/m0/s1
InChIKeyKTNLBEGGLCBVLU-NSHDSACASA-N
MW320.53 g/mol
LogP3.15
Rot. Bonds7

About 4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (2R)-2-(sulfanylmethyl)butanedioate

4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (2R)-2-(sulfanylmethyl)butanedioate (PubChem CID 159236421) has the molecular formula C14H28O4SSi and a molecular weight of 320.53 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (2R)-2-(sulfanylmethyl)butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (2R)-2-(sulfanylmethyl)butanedioate
PubChem CID159236421
Molecular FormulaC14H28O4SSi
Molecular Weight320.53 g/mol
Exact Mass320.15
IUPAC Name4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (2R)-2-(sulfanylmethyl)butanedioate
SMILESCC(C)(C)OC(=O)C[C@@H](CS)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C14H28O4SSi/c1-14(2,3)18-12(15)9-11(10-19)13(16)17-7-8-20(4,5)6/h11,19H,7-10H2,1-6H3/t11-/m0/s1
InChIKeyKTNLBEGGLCBVLU-NSHDSACASA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.53
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (2R)-2-(sulfanylmethyl)butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 162728324
2-trimethylsilylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174938444
4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate
CID 88503602
ditert-butyl 2-(sulfanylmethyl)pentanedioate
CID 54099863
tert-butyl 3,3-diaminopropanoate
CID 57031897
tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
CID 139456392
2-trimethylsilylethyl 2,4,4-trimethylpentanoate
CID 123363662
tert-butyl (3R)-3-(methoxymethyl)-4-oxopentanoate
CID 162016837
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
2-trimethylsilylethyl (2R)-2-methylpent-4-ynoate
CID 160645931
4-O-tert-butyl 1-O-methyl 2-[[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]butanedioate
CID 69072989

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (2R)-2-(sulfanylmethyl)butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (2R)-2-(sulfanylmethyl)butanedioate (CID 159236421) is 4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (2R)-2-(sulfanylmethyl)butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (2R)-2-(sulfanylmethyl)butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (2R)-2-(sulfanylmethyl)butanedioate is CC(C)(C)OC(=O)C[C@@H](CS)C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (2R)-2-(sulfanylmethyl)butanedioate?
The InChIKey is KTNLBEGGLCBVLU-NSHDSACASA-N. The full InChI is InChI=1S/C14H28O4SSi/c1-14(2,3)18-12(15)9-11(10-19)13(16)17-7-8-20(4,5)6/h11,19H,7-10H2,1-6H3/t11-/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (2R)-2-(sulfanylmethyl)butanedioate?
4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (2R)-2-(sulfanylmethyl)butanedioate has a molecular weight of 320.53 g/mol, XLogP of 3.15, 7 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-(2-trimethylsilylethyl) (2R)-2-(sulfanylmethyl)butanedioate is sourced from PubChem (CID 159236421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).