2-methylpropyl 2-amino-4-methylsulfanylbutanoate

C9H19NO2S — CID 10330594

IUPAC2-methylpropyl 2-amino-4-methylsulfanylbutanoate
SMILESCSCCC(N)C(=O)OCC(C)C
InChIInChI=1S/C9H19NO2S/c1-7(2)6-12-9(11)8(10)4-5-13-3/h7-8H,4-6,10H2,1-3H3
InChIKeyVRSWEIGBAAAGCT-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.27
Rot. Bonds6

About 2-methylpropyl 2-amino-4-methylsulfanylbutanoate

2-methylpropyl 2-amino-4-methylsulfanylbutanoate (PubChem CID 10330594) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 2-methylpropyl 2-amino-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name2-methylpropyl 2-amino-4-methylsulfanylbutanoate
PubChem CID10330594
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name2-methylpropyl 2-amino-4-methylsulfanylbutanoate
SMILESCSCCC(N)C(=O)OCC(C)C
InChIInChI=1S/C9H19NO2S/c1-7(2)6-12-9(11)8(10)4-5-13-3/h7-8H,4-6,10H2,1-3H3
InChIKeyVRSWEIGBAAAGCT-UHFFFAOYSA-N
XLogP1.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-amino-4-methylsulfanylbutanoate?
The IUPAC name of 2-methylpropyl 2-amino-4-methylsulfanylbutanoate (CID 10330594) is 2-methylpropyl 2-amino-4-methylsulfanylbutanoate.
What is the SMILES notation for 2-methylpropyl 2-amino-4-methylsulfanylbutanoate?
The canonical SMILES for 2-methylpropyl 2-amino-4-methylsulfanylbutanoate is CSCCC(N)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-amino-4-methylsulfanylbutanoate?
The InChIKey is VRSWEIGBAAAGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-7(2)6-12-9(11)8(10)4-5-13-3/h7-8H,4-6,10H2,1-3H3.
What are the key properties of 2-methylpropyl 2-amino-4-methylsulfanylbutanoate?
2-methylpropyl 2-amino-4-methylsulfanylbutanoate has a molecular weight of 205.32 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-amino-4-methylsulfanylbutanoate is sourced from PubChem (CID 10330594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).