2-trimethylsilylethyl (2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-sulfanylpropanoate

C21H37NO4SSi — CID 135924614

IUPAC2-trimethylsilylethyl (2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-sulfanylpropanoate
SMILESCC(C)C/C(=N\[C@H](CS)C(=O)OCC[Si](C)(C)C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C21H37NO4SSi/c1-14(2)10-15(19-17(23)11-21(3,4)12-18(19)24)22-16(13-27)20(25)26-8-9-28(5,6)7/h14,16,23,27H,8-13H2,1-7H3/b22-15+/t16-/m1/s1
InChIKeyUEYBMNYGAMSCGA-QFNCUCFLSA-N
MW427.68 g/mol
LogP4.85
Rot. Bonds9

About 2-trimethylsilylethyl (2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-sulfanylpropanoate

2-trimethylsilylethyl (2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-sulfanylpropanoate (PubChem CID 135924614) has the molecular formula C21H37NO4SSi and a molecular weight of 427.68 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-sulfanylpropanoate
PubChem CID135924614
Molecular FormulaC21H37NO4SSi
Molecular Weight427.68 g/mol
Exact Mass427.22
IUPAC Name2-trimethylsilylethyl (2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-sulfanylpropanoate
SMILESCC(C)C/C(=N\[C@H](CS)C(=O)OCC[Si](C)(C)C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C21H37NO4SSi/c1-14(2)10-15(19-17(23)11-21(3,4)12-18(19)24)22-16(13-27)20(25)26-8-9-28(5,6)7/h14,16,23,27H,8-13H2,1-7H3/b22-15+/t16-/m1/s1
InChIKeyUEYBMNYGAMSCGA-QFNCUCFLSA-N
XLogP4.85
TPSA75.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.68
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-trimethylsilylethyl (2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-sulfanylpropanoate 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

(2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid
CID 135924654
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanylpropanoic acid
CID 135924616
ethyl (2S)-2-amino-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoate
CID 146283314
3-hydroxy-2-[N-[3-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propylamino]propyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 137310457
3-hydroxy-5,5-dimethyl-2-[C-(2-methylpropyl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]carbonimidoyl]cyclohex-2-en-1-one
CID 138502657
2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135718776
(2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid
CID 140925239
9H-fluoren-9-ylmethyl N-[(2R)-1-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propan-2-yl]carbamate
CID 135967719
2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 156754216
methyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate
CID 135627268
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoic acid
CID 135443653
3-hydroxy-2-[C-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-5-(4-methoxyphenyl)iminopentyl]-N-(4-methoxyphenyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135476276

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-sulfanylpropanoate?
The IUPAC name of 2-trimethylsilylethyl (2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-sulfanylpropanoate (CID 135924614) is 2-trimethylsilylethyl (2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-sulfanylpropanoate.
What is the SMILES notation for 2-trimethylsilylethyl (2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-sulfanylpropanoate?
The canonical SMILES for 2-trimethylsilylethyl (2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-sulfanylpropanoate is CC(C)C/C(=N\[C@H](CS)C(=O)OCC[Si](C)(C)C)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-trimethylsilylethyl (2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-sulfanylpropanoate?
The InChIKey is UEYBMNYGAMSCGA-QFNCUCFLSA-N. The full InChI is InChI=1S/C21H37NO4SSi/c1-14(2)10-15(19-17(23)11-21(3,4)12-18(19)24)22-16(13-27)20(25)26-8-9-28(5,6)7/h14,16,23,27H,8-13H2,1-7H3/b22-15+/t16-/m1/s1.
What are the key properties of 2-trimethylsilylethyl (2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-sulfanylpropanoate?
2-trimethylsilylethyl (2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-sulfanylpropanoate has a molecular weight of 427.68 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 135924614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).