4-methylpentan-2-yl 2-amino-3-sulfanylpropanoate

C9H19NO2S — CID 61279021

IUPAC4-methylpentan-2-yl 2-amino-3-sulfanylpropanoate
SMILESCC(C)CC(C)OC(=O)C(N)CS
InChIInChI=1S/C9H19NO2S/c1-6(2)4-7(3)12-9(11)8(10)5-13/h6-8,13H,4-5,10H2,1-3H3
InChIKeyOGJUXZCGTBOJIM-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.22
Rot. Bonds5

About 4-methylpentan-2-yl 2-amino-3-sulfanylpropanoate

4-methylpentan-2-yl 2-amino-3-sulfanylpropanoate (PubChem CID 61279021) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 4-methylpentan-2-yl 2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Name4-methylpentan-2-yl 2-amino-3-sulfanylpropanoate
PubChem CID61279021
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name4-methylpentan-2-yl 2-amino-3-sulfanylpropanoate
SMILESCC(C)CC(C)OC(=O)C(N)CS
InChIInChI=1S/C9H19NO2S/c1-6(2)4-7(3)12-9(11)8(10)5-13/h6-8,13H,4-5,10H2,1-3H3
InChIKeyOGJUXZCGTBOJIM-UHFFFAOYSA-N
XLogP1.22
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 2-amino-3-sulfanylpropanoate?
The IUPAC name of 4-methylpentan-2-yl 2-amino-3-sulfanylpropanoate (CID 61279021) is 4-methylpentan-2-yl 2-amino-3-sulfanylpropanoate.
What is the SMILES notation for 4-methylpentan-2-yl 2-amino-3-sulfanylpropanoate?
The canonical SMILES for 4-methylpentan-2-yl 2-amino-3-sulfanylpropanoate is CC(C)CC(C)OC(=O)C(N)CS.
What is the InChIKey of 4-methylpentan-2-yl 2-amino-3-sulfanylpropanoate?
The InChIKey is OGJUXZCGTBOJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-6(2)4-7(3)12-9(11)8(10)5-13/h6-8,13H,4-5,10H2,1-3H3.
What are the key properties of 4-methylpentan-2-yl 2-amino-3-sulfanylpropanoate?
4-methylpentan-2-yl 2-amino-3-sulfanylpropanoate has a molecular weight of 205.32 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 61279021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).