tert-butyl 2-(3-methylsulfanylpropylamino)propanoate

C11H23NO2S — CID 64687943

IUPACtert-butyl 2-(3-methylsulfanylpropylamino)propanoate
SMILESCSCCCNC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO2S/c1-9(12-7-6-8-15-5)10(13)14-11(2,3)4/h9,12H,6-8H2,1-5H3
InChIKeyOYMDJZDXDLWPMT-UHFFFAOYSA-N
MW233.38 g/mol
LogP2.06
Rot. Bonds6

About tert-butyl 2-(3-methylsulfanylpropylamino)propanoate

tert-butyl 2-(3-methylsulfanylpropylamino)propanoate (PubChem CID 64687943) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is tert-butyl 2-(3-methylsulfanylpropylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-methylsulfanylpropylamino)propanoate
PubChem CID64687943
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Nametert-butyl 2-(3-methylsulfanylpropylamino)propanoate
SMILESCSCCCNC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO2S/c1-9(12-7-6-8-15-5)10(13)14-11(2,3)4/h9,12H,6-8H2,1-5H3
InChIKeyOYMDJZDXDLWPMT-UHFFFAOYSA-N
XLogP2.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(2-aminoethylamino)propanoate
CID 66338502
tert-butyl 2-(2-methylpropylamino)propanoate
CID 64688335
tert-butyl 2-(pent-3-ynylamino)propanoate
CID 116643809
tert-butyl 2-[(2-hydroxy-2-methylpropyl)amino]propanoate
CID 66337597
tert-butyl 2-(2,2,3-trimethylbutylamino)propanoate
CID 102670947
tert-butyl 2-(3-morpholin-4-ylpropylamino)propanoate
CID 66336839
tert-butyl 2-[[2-(methylamino)-2-oxoethyl]amino]propanoate
CID 64687542
tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate
CID 107442261
tert-butyl (2R)-3-methyl-2-(3-methylsulfanylpropanoylamino)butanoate
CID 81003425
methyl 2-methyl-4-(3-methylsulfanylpropylamino)pentanoate
CID 104646397
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate
CID 22737584
2-(2-methylsulfanylethylamino)propanamide
CID 60672708

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-methylsulfanylpropylamino)propanoate?
The IUPAC name of tert-butyl 2-(3-methylsulfanylpropylamino)propanoate (CID 64687943) is tert-butyl 2-(3-methylsulfanylpropylamino)propanoate.
What is the SMILES notation for tert-butyl 2-(3-methylsulfanylpropylamino)propanoate?
The canonical SMILES for tert-butyl 2-(3-methylsulfanylpropylamino)propanoate is CSCCCNC(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-methylsulfanylpropylamino)propanoate?
The InChIKey is OYMDJZDXDLWPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-9(12-7-6-8-15-5)10(13)14-11(2,3)4/h9,12H,6-8H2,1-5H3.
What are the key properties of tert-butyl 2-(3-methylsulfanylpropylamino)propanoate?
tert-butyl 2-(3-methylsulfanylpropylamino)propanoate has a molecular weight of 233.38 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-methylsulfanylpropylamino)propanoate is sourced from PubChem (CID 64687943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).