tert-butyl 2-[2-amino-2-(3-methylphenyl)ethyl]sulfanylacetate

C15H23NO2S — CID 116687910

IUPACtert-butyl 2-[2-amino-2-(3-methylphenyl)ethyl]sulfanylacetate
SMILESCc1cccc(C(N)CSCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H23NO2S/c1-11-6-5-7-12(8-11)13(16)9-19-10-14(17)18-15(2,3)4/h5-8,13H,9-10,16H2,1-4H3
InChIKeyIMKFVTCJMUQGDP-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.07
Rot. Bonds5

About tert-butyl 2-[2-amino-2-(3-methylphenyl)ethyl]sulfanylacetate

tert-butyl 2-[2-amino-2-(3-methylphenyl)ethyl]sulfanylacetate (PubChem CID 116687910) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-2-(3-methylphenyl)ethyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-amino-2-(3-methylphenyl)ethyl]sulfanylacetate
PubChem CID116687910
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Nametert-butyl 2-[2-amino-2-(3-methylphenyl)ethyl]sulfanylacetate
SMILESCc1cccc(C(N)CSCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H23NO2S/c1-11-6-5-7-12(8-11)13(16)9-19-10-14(17)18-15(2,3)4/h5-8,13H,9-10,16H2,1-4H3
InChIKeyIMKFVTCJMUQGDP-UHFFFAOYSA-N
XLogP3.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[2-amino-2-(3-methylphenyl)ethyl]sulfanylacetate 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 (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 125455376
tert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate
CID 81361338
tert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate
CID 116686958
ethane;methyl 3-amino-3-(3-methylphenyl)propanoate
CID 143672007
ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate
CID 64613760
tert-butyl 3-amino-3-(3-phenylphenyl)propanoate
CID 90850657
tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate
CID 54039799
tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate
CID 79147155
tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate
CID 116686834
tert-butyl 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylacetate
CID 116687390
tert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate
CID 54147463
tert-butyl 2-(2-amino-3-methoxypropyl)sulfanylacetate
CID 107511557

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-2-(3-methylphenyl)ethyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[2-amino-2-(3-methylphenyl)ethyl]sulfanylacetate (CID 116687910) is tert-butyl 2-[2-amino-2-(3-methylphenyl)ethyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[2-amino-2-(3-methylphenyl)ethyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[2-amino-2-(3-methylphenyl)ethyl]sulfanylacetate is Cc1cccc(C(N)CSCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[2-amino-2-(3-methylphenyl)ethyl]sulfanylacetate?
The InChIKey is IMKFVTCJMUQGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-11-6-5-7-12(8-11)13(16)9-19-10-14(17)18-15(2,3)4/h5-8,13H,9-10,16H2,1-4H3.
What are the key properties of tert-butyl 2-[2-amino-2-(3-methylphenyl)ethyl]sulfanylacetate?
tert-butyl 2-[2-amino-2-(3-methylphenyl)ethyl]sulfanylacetate has a molecular weight of 281.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-amino-2-(3-methylphenyl)ethyl]sulfanylacetate is sourced from PubChem (CID 116687910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).