tert-butyl N-[3-methyl-2-[(4-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate

C16H34N2O2S — CID 107442740

IUPACtert-butyl N-[3-methyl-2-[(4-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate
SMILESCSCCC(C)NCC(CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H34N2O2S/c1-12(2)14(10-17-13(3)8-9-21-7)11-18-15(19)20-16(4,5)6/h12-14,17H,8-11H2,1-7H3,(H,18,19)
InChIKeyAYAXTXMPBLKRTN-UHFFFAOYSA-N
MW318.53 g/mol
LogP3.51
Rot. Bonds9

About tert-butyl N-[3-methyl-2-[(4-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate

tert-butyl N-[3-methyl-2-[(4-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate (PubChem CID 107442740) has the molecular formula C16H34N2O2S and a molecular weight of 318.53 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-2-[(4-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-2-[(4-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate
PubChem CID107442740
Molecular FormulaC16H34N2O2S
Molecular Weight318.53 g/mol
Exact Mass318.23
IUPAC Nametert-butyl N-[3-methyl-2-[(4-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate
SMILESCSCCC(C)NCC(CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H34N2O2S/c1-12(2)14(10-17-13(3)8-9-21-7)11-18-15(19)20-16(4,5)6/h12-14,17H,8-11H2,1-7H3,(H,18,19)
InChIKeyAYAXTXMPBLKRTN-UHFFFAOYSA-N
XLogP3.51
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[3-methyl-2-[(4-methylsulfanylbutan-2-ylamino)methyl]butyl]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-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate
CID 107442261
tert-butyl N-[2-(4-methylsulfanylbutan-2-ylamino)propyl]carbamate
CID 103390979
tert-butyl N-[2-[(4-hydroxypentan-2-ylamino)methyl]-3-methylbutyl]carbamate
CID 107442650
tert-butyl N-[3-methyl-2-[(1-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate
CID 107442788
tert-butyl N-[2-[[1-(dimethylamino)propan-2-ylamino]methyl]-3-methylbutyl]carbamate
CID 107442613
tert-butyl N-[2-[(but-3-en-2-ylamino)methyl]-3-methylbutyl]carbamate
CID 107442753
methyl 3-methyl-2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]butanoate
CID 107441353
tert-butyl 3-(4-methylsulfanylbutan-2-ylamino)propanoate
CID 103265875
ethyl 2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate
CID 107442062
tert-butyl N-[(3R)-3-(2-methylpropylamino)butyl]carbamate
CID 90685255
tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate
CID 131048509
tert-butyl N-[2-[(2,3-dimethylbutylamino)methyl]-3-methylbutyl]carbamate
CID 107442310

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-2-[(4-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-2-[(4-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate (CID 107442740) is tert-butyl N-[3-methyl-2-[(4-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-2-[(4-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-2-[(4-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate is CSCCC(C)NCC(CNC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[3-methyl-2-[(4-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate?
The InChIKey is AYAXTXMPBLKRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O2S/c1-12(2)14(10-17-13(3)8-9-21-7)11-18-15(19)20-16(4,5)6/h12-14,17H,8-11H2,1-7H3,(H,18,19).
What are the key properties of tert-butyl N-[3-methyl-2-[(4-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate?
tert-butyl N-[3-methyl-2-[(4-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate has a molecular weight of 318.53 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-2-[(4-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate is sourced from PubChem (CID 107442740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).