2-(tert-butylsulfanylmethyl)-3-(methylamino)propanoic acid

C9H19NO2S — CID 146645107

IUPAC2-(tert-butylsulfanylmethyl)-3-(methylamino)propanoic acid
SMILESCNCC(CSC(C)(C)C)C(=O)O
InChIInChI=1S/C9H19NO2S/c1-9(2,3)13-6-7(5-10-4)8(11)12/h7,10H,5-6H2,1-4H3,(H,11,12)
InChIKeyYKUHCKBFBMRDKB-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.44
Rot. Bonds5

About 2-(tert-butylsulfanylmethyl)-3-(methylamino)propanoic acid

2-(tert-butylsulfanylmethyl)-3-(methylamino)propanoic acid (PubChem CID 146645107) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-3-(methylamino)propanoic acid.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-3-(methylamino)propanoic acid
PubChem CID146645107
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name2-(tert-butylsulfanylmethyl)-3-(methylamino)propanoic acid
SMILESCNCC(CSC(C)(C)C)C(=O)O
InChIInChI=1S/C9H19NO2S/c1-9(2,3)13-6-7(5-10-4)8(11)12/h7,10H,5-6H2,1-4H3,(H,11,12)
InChIKeyYKUHCKBFBMRDKB-UHFFFAOYSA-N
XLogP1.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-3-(methylamino)propanoic acid?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-3-(methylamino)propanoic acid (CID 146645107) is 2-(tert-butylsulfanylmethyl)-3-(methylamino)propanoic acid.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-3-(methylamino)propanoic acid?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-3-(methylamino)propanoic acid is CNCC(CSC(C)(C)C)C(=O)O.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-3-(methylamino)propanoic acid?
The InChIKey is YKUHCKBFBMRDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-9(2,3)13-6-7(5-10-4)8(11)12/h7,10H,5-6H2,1-4H3,(H,11,12).
What are the key properties of 2-(tert-butylsulfanylmethyl)-3-(methylamino)propanoic acid?
2-(tert-butylsulfanylmethyl)-3-(methylamino)propanoic acid has a molecular weight of 205.32 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-3-(methylamino)propanoic acid is sourced from PubChem (CID 146645107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).