[(2S)-1-[[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylcyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid

C21H42N2O4SSi — CID 68768869

IUPAC[(2S)-1-[[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylcyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
SMILESCCC[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1NC(=O)[C@H](CCSC)NC(=O)O
InChIInChI=1S/C21H42N2O4SSi/c1-8-9-15-14-16(27-29(6,7)21(2,3)4)10-11-17(15)22-19(24)18(12-13-28-5)23-20(25)26/h15-18,23H,8-14H2,1-7H3,(H,22,24)(H,25,26)/t15-,16+,17-,18-/m0/s1
InChIKeyRINHILWZQXSSDB-MHORFTMASA-N
MW446.73 g/mol
LogP4.85
Rot. Bonds10

About [(2S)-1-[[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylcyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylcyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68768869) has the molecular formula C21H42N2O4SSi and a molecular weight of 446.73 g/mol. Its IUPAC name is [(2S)-1-[[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylcyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylcyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
PubChem CID68768869
Molecular FormulaC21H42N2O4SSi
Molecular Weight446.73 g/mol
Exact Mass446.26
IUPAC Name[(2S)-1-[[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylcyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
SMILESCCC[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1NC(=O)[C@H](CCSC)NC(=O)O
InChIInChI=1S/C21H42N2O4SSi/c1-8-9-15-14-16(27-29(6,7)21(2,3)4)10-11-17(15)22-19(24)18(12-13-28-5)23-20(25)26/h15-18,23H,8-14H2,1-7H3,(H,22,24)(H,25,26)/t15-,16+,17-,18-/m0/s1
InChIKeyRINHILWZQXSSDB-MHORFTMASA-N
XLogP4.85
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.73
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-1-[[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylcyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid with MolForge

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Related Compounds

[(2S)-1-[[(1S,2R,4R)-4-methoxy-2-(methylsulfonylmethyl)cyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
CID 68766231
[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
CID 129053333
ethyl 3-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate
CID 141450623
tert-butyl N-[(2S)-1-[[(1S,2R,4S)-2-methoxy-4-phenylmethoxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 91049046
(2S)-2-amino-3,3-dimethyl-N-(2-propylcyclopropyl)butanamide
CID 103812752
ethyl 2-(cyclopropylamino)-4-methylsulfanylbutanoate
CID 60812555
[4-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(methylsulfonylmethyl)cyclohexyl]carbamic acid
CID 21074947
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid
CID 86587109
ethyl (2S,3S)-3-[[(2S)-1-(2,2-dimethylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 154041053
[(2S)-1-(2-methylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
CID 141092424
[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(ethylsulfonylmethyl)cyclohexyl]carbamic acid
CID 21074943

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylcyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylcyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid (CID 68768869) is [(2S)-1-[[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylcyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylcyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylcyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid is CCC[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1NC(=O)[C@H](CCSC)NC(=O)O.
What is the InChIKey of [(2S)-1-[[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylcyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is RINHILWZQXSSDB-MHORFTMASA-N. The full InChI is InChI=1S/C21H42N2O4SSi/c1-8-9-15-14-16(27-29(6,7)21(2,3)4)10-11-17(15)22-19(24)18(12-13-28-5)23-20(25)26/h15-18,23H,8-14H2,1-7H3,(H,22,24)(H,25,26)/t15-,16+,17-,18-/m0/s1.
What are the key properties of [(2S)-1-[[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylcyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylcyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 446.73 g/mol, XLogP of 4.85, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylcyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68768869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).