tert-butyl N-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propyl]carbamate

C13H28N2O3S — CID 106158535

IUPACtert-butyl N-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propyl]carbamate
SMILESCSC(CO)C(C)NC(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H28N2O3S/c1-9(15-10(2)11(8-16)19-6)7-14-12(17)18-13(3,4)5/h9-11,15-16H,7-8H2,1-6H3,(H,14,17)
InChIKeyTYSTUPXLDWGLSQ-UHFFFAOYSA-N
MW292.44 g/mol
LogP1.60
Rot. Bonds7

About tert-butyl N-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propyl]carbamate

tert-butyl N-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propyl]carbamate (PubChem CID 106158535) has the molecular formula C13H28N2O3S and a molecular weight of 292.44 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propyl]carbamate
PubChem CID106158535
Molecular FormulaC13H28N2O3S
Molecular Weight292.44 g/mol
Exact Mass292.18
IUPAC Nametert-butyl N-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propyl]carbamate
SMILESCSC(CO)C(C)NC(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H28N2O3S/c1-9(15-10(2)11(8-16)19-6)7-14-12(17)18-13(3,4)5/h9-11,15-16H,7-8H2,1-6H3,(H,14,17)
InChIKeyTYSTUPXLDWGLSQ-UHFFFAOYSA-N
XLogP1.60
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propyl]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-(propan-2-ylamino)propyl]carbamate
CID 103386965
tert-butyl N-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]propyl]carbamate
CID 103389494
tert-butyl N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]propyl]carbamate
CID 103391216
tert-butyl N-[2-(4-methylsulfanylbutan-2-ylamino)propyl]carbamate
CID 103390979
tert-butyl N-[(2S)-2-(ethylamino)propyl]carbamate
CID 59438683
tert-butyl N-[2-(4-hydroxypentan-2-ylamino)propyl]carbamate
CID 103390810
tert-butyl N-[2-(1-ethoxyethylamino)propyl]carbamate
CID 167219816
tert-butyl N-[2-(heptan-4-ylamino)propyl]carbamate
CID 107248426
tert-butyl N-[2-(1-hydroxypentan-3-ylamino)propyl]carbamate
CID 103391068
tert-butyl N-[2-(pent-4-en-2-ylamino)propyl]carbamate
CID 103390957
tert-butyl N-[2-[[(2R)-1-hydroxypropan-2-yl]amino]ethyl]carbamate
CID 114985484
tert-butyl N-[2-(2-methylbutylamino)propyl]carbamate
CID 103389833

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propyl]carbamate (CID 106158535) is tert-butyl N-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propyl]carbamate is CSC(CO)C(C)NC(C)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propyl]carbamate?
The InChIKey is TYSTUPXLDWGLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O3S/c1-9(15-10(2)11(8-16)19-6)7-14-12(17)18-13(3,4)5/h9-11,15-16H,7-8H2,1-6H3,(H,14,17).
What are the key properties of tert-butyl N-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propyl]carbamate?
tert-butyl N-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propyl]carbamate has a molecular weight of 292.44 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propyl]carbamate is sourced from PubChem (CID 106158535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).