tert-butyl N-[1-[(Z)-3,3-dimethylbut-1-enyl]sulfinyl-3-phenylpropan-2-yl]carbamate

C20H31NO3S — CID 177450244

IUPACtert-butyl N-[1-[(Z)-3,3-dimethylbut-1-enyl]sulfinyl-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)/C=C\S(=O)CC(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO3S/c1-19(2,3)12-13-25(23)15-17(14-16-10-8-7-9-11-16)21-18(22)24-20(4,5)6/h7-13,17H,14-15H2,1-6H3,(H,21,22)/b13-12-
InChIKeyGIUXKOHLAFRSEZ-SEYXRHQNSA-N
MW365.54 g/mol
LogP4.43
Rot. Bonds6

About tert-butyl N-[1-[(Z)-3,3-dimethylbut-1-enyl]sulfinyl-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[(Z)-3,3-dimethylbut-1-enyl]sulfinyl-3-phenylpropan-2-yl]carbamate (PubChem CID 177450244) has the molecular formula C20H31NO3S and a molecular weight of 365.54 g/mol. Its IUPAC name is tert-butyl N-[1-[(Z)-3,3-dimethylbut-1-enyl]sulfinyl-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(Z)-3,3-dimethylbut-1-enyl]sulfinyl-3-phenylpropan-2-yl]carbamate
PubChem CID177450244
Molecular FormulaC20H31NO3S
Molecular Weight365.54 g/mol
Exact Mass365.20
IUPAC Nametert-butyl N-[1-[(Z)-3,3-dimethylbut-1-enyl]sulfinyl-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)/C=C\S(=O)CC(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO3S/c1-19(2,3)12-13-25(23)15-17(14-16-10-8-7-9-11-16)21-18(22)24-20(4,5)6/h7-13,17H,14-15H2,1-6H3,(H,21,22)/b13-12-
InChIKeyGIUXKOHLAFRSEZ-SEYXRHQNSA-N
XLogP4.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[1-[(Z)-3,3-dimethylbut-1-enyl]sulfinyl-3-phenylpropan-2-yl]carbamate 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

tert-butyl N-[2-[(E)-3,3-dimethylbut-1-enyl]sulfinyl-1-phenylethyl]carbamate
CID 102450282
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10015626
tert-butyl N-(4-oxo-1-phenylbutan-2-yl)carbamate
CID 14804348
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 118431287
tert-butyl N-(5-amino-5-oxo-1-phenylpentan-2-yl)carbamate
CID 175023120

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(Z)-3,3-dimethylbut-1-enyl]sulfinyl-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(Z)-3,3-dimethylbut-1-enyl]sulfinyl-3-phenylpropan-2-yl]carbamate (CID 177450244) is tert-butyl N-[1-[(Z)-3,3-dimethylbut-1-enyl]sulfinyl-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(Z)-3,3-dimethylbut-1-enyl]sulfinyl-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(Z)-3,3-dimethylbut-1-enyl]sulfinyl-3-phenylpropan-2-yl]carbamate is CC(C)(C)/C=C\S(=O)CC(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(Z)-3,3-dimethylbut-1-enyl]sulfinyl-3-phenylpropan-2-yl]carbamate?
The InChIKey is GIUXKOHLAFRSEZ-SEYXRHQNSA-N. The full InChI is InChI=1S/C20H31NO3S/c1-19(2,3)12-13-25(23)15-17(14-16-10-8-7-9-11-16)21-18(22)24-20(4,5)6/h7-13,17H,14-15H2,1-6H3,(H,21,22)/b13-12-.
What are the key properties of tert-butyl N-[1-[(Z)-3,3-dimethylbut-1-enyl]sulfinyl-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[(Z)-3,3-dimethylbut-1-enyl]sulfinyl-3-phenylpropan-2-yl]carbamate has a molecular weight of 365.54 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(Z)-3,3-dimethylbut-1-enyl]sulfinyl-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 177450244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).