tert-butyl N-[(2S)-1-[(3-methyl-3-propan-2-ylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C20H38N2O3S — CID 18655781

IUPACtert-butyl N-[(2S)-1-[(3-methyl-3-propan-2-ylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C20H38N2O3S/c1-14(2)20(6)11-8-9-15(13-20)21-17(23)16(10-12-26-7)22-18(24)25-19(3,4)5/h14-16H,8-13H2,1-7H3,(H,21,23)(H,22,24)/t15?,16-,20?/m0/s1
InChIKeyGTKYMORVTDXDNG-NGEICVOHSA-N
MW386.60 g/mol
LogP4.35
Rot. Bonds7

About tert-butyl N-[(2S)-1-[(3-methyl-3-propan-2-ylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3-methyl-3-propan-2-ylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18655781) has the molecular formula C20H38N2O3S and a molecular weight of 386.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3-methyl-3-propan-2-ylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(3-methyl-3-propan-2-ylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18655781
Molecular FormulaC20H38N2O3S
Molecular Weight386.60 g/mol
Exact Mass386.26
IUPAC Nametert-butyl N-[(2S)-1-[(3-methyl-3-propan-2-ylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C20H38N2O3S/c1-14(2)20(6)11-8-9-15(13-20)21-17(23)16(10-12-26-7)22-18(24)25-19(3,4)5/h14-16H,8-13H2,1-7H3,(H,21,23)(H,22,24)/t15?,16-,20?/m0/s1
InChIKeyGTKYMORVTDXDNG-NGEICVOHSA-N
XLogP4.35
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.60
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3-methyl-3-propan-2-ylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(3-methyl-3-propan-2-ylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18655781) is tert-butyl N-[(2S)-1-[(3-methyl-3-propan-2-ylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(3-methyl-3-propan-2-ylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(3-methyl-3-propan-2-ylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCCC(C)(C(C)C)C1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(3-methyl-3-propan-2-ylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GTKYMORVTDXDNG-NGEICVOHSA-N. The full InChI is InChI=1S/C20H38N2O3S/c1-14(2)20(6)11-8-9-15(13-20)21-17(23)16(10-12-26-7)22-18(24)25-19(3,4)5/h14-16H,8-13H2,1-7H3,(H,21,23)(H,22,24)/t15?,16-,20?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(3-methyl-3-propan-2-ylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(3-methyl-3-propan-2-ylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 386.60 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(3-methyl-3-propan-2-ylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18655781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).