3-methylbutyl 2-amino-4-methylsulfanylbutanoate

C10H21NO2S — CID 10353386

IUPAC3-methylbutyl 2-amino-4-methylsulfanylbutanoate
SMILESCSCCC(N)C(=O)OCCC(C)C
InChIInChI=1S/C10H21NO2S/c1-8(2)4-6-13-10(12)9(11)5-7-14-3/h8-9H,4-7,11H2,1-3H3
InChIKeyOUHNBMRHRAJWAS-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.66
Rot. Bonds7

About 3-methylbutyl 2-amino-4-methylsulfanylbutanoate

3-methylbutyl 2-amino-4-methylsulfanylbutanoate (PubChem CID 10353386) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is 3-methylbutyl 2-amino-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name3-methylbutyl 2-amino-4-methylsulfanylbutanoate
PubChem CID10353386
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name3-methylbutyl 2-amino-4-methylsulfanylbutanoate
SMILESCSCCC(N)C(=O)OCCC(C)C
InChIInChI=1S/C10H21NO2S/c1-8(2)4-6-13-10(12)9(11)5-7-14-3/h8-9H,4-7,11H2,1-3H3
InChIKeyOUHNBMRHRAJWAS-UHFFFAOYSA-N
XLogP1.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-amino-4-methylsulfanylbutanoate?
The IUPAC name of 3-methylbutyl 2-amino-4-methylsulfanylbutanoate (CID 10353386) is 3-methylbutyl 2-amino-4-methylsulfanylbutanoate.
What is the SMILES notation for 3-methylbutyl 2-amino-4-methylsulfanylbutanoate?
The canonical SMILES for 3-methylbutyl 2-amino-4-methylsulfanylbutanoate is CSCCC(N)C(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 2-amino-4-methylsulfanylbutanoate?
The InChIKey is OUHNBMRHRAJWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-8(2)4-6-13-10(12)9(11)5-7-14-3/h8-9H,4-7,11H2,1-3H3.
What are the key properties of 3-methylbutyl 2-amino-4-methylsulfanylbutanoate?
3-methylbutyl 2-amino-4-methylsulfanylbutanoate has a molecular weight of 219.35 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-amino-4-methylsulfanylbutanoate is sourced from PubChem (CID 10353386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).