butyl 2-amino-4-methylsulfanylbutanoate

C9H19NO2S — CID 6426963

IUPACbutyl 2-amino-4-methylsulfanylbutanoate
SMILESCCCCOC(=O)C(N)CCSC
InChIInChI=1S/C9H19NO2S/c1-3-4-6-12-9(11)8(10)5-7-13-2/h8H,3-7,10H2,1-2H3
InChIKeyFEOZZKKBHYDPPI-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.41
Rot. Bonds7

About butyl 2-amino-4-methylsulfanylbutanoate

butyl 2-amino-4-methylsulfanylbutanoate (PubChem CID 6426963) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is butyl 2-amino-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namebutyl 2-amino-4-methylsulfanylbutanoate
PubChem CID6426963
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Namebutyl 2-amino-4-methylsulfanylbutanoate
SMILESCCCCOC(=O)C(N)CCSC
InChIInChI=1S/C9H19NO2S/c1-3-4-6-12-9(11)8(10)5-7-13-2/h8H,3-7,10H2,1-2H3
InChIKeyFEOZZKKBHYDPPI-UHFFFAOYSA-N
XLogP1.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.41
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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Frequently Asked Questions

What is the IUPAC name of butyl 2-amino-4-methylsulfanylbutanoate?
The IUPAC name of butyl 2-amino-4-methylsulfanylbutanoate (CID 6426963) is butyl 2-amino-4-methylsulfanylbutanoate.
What is the SMILES notation for butyl 2-amino-4-methylsulfanylbutanoate?
The canonical SMILES for butyl 2-amino-4-methylsulfanylbutanoate is CCCCOC(=O)C(N)CCSC.
What is the InChIKey of butyl 2-amino-4-methylsulfanylbutanoate?
The InChIKey is FEOZZKKBHYDPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-3-4-6-12-9(11)8(10)5-7-13-2/h8H,3-7,10H2,1-2H3.
What are the key properties of butyl 2-amino-4-methylsulfanylbutanoate?
butyl 2-amino-4-methylsulfanylbutanoate has a molecular weight of 205.32 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-amino-4-methylsulfanylbutanoate is sourced from PubChem (CID 6426963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).