2-(3-methylpentan-3-ylamino)-3-methylsulfanylpropanoic acid

C10H21NO2S — CID 123645734

IUPAC2-(3-methylpentan-3-ylamino)-3-methylsulfanylpropanoic acid
SMILESCCC(C)(CC)NC(CSC)C(=O)O
InChIInChI=1S/C10H21NO2S/c1-5-10(3,6-2)11-8(7-14-4)9(12)13/h8,11H,5-7H2,1-4H3,(H,12,13)
InChIKeyLLCTYVIXJYXXBB-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.97
Rot. Bonds7

About 2-(3-methylpentan-3-ylamino)-3-methylsulfanylpropanoic acid

2-(3-methylpentan-3-ylamino)-3-methylsulfanylpropanoic acid (PubChem CID 123645734) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is 2-(3-methylpentan-3-ylamino)-3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-(3-methylpentan-3-ylamino)-3-methylsulfanylpropanoic acid
PubChem CID123645734
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name2-(3-methylpentan-3-ylamino)-3-methylsulfanylpropanoic acid
SMILESCCC(C)(CC)NC(CSC)C(=O)O
InChIInChI=1S/C10H21NO2S/c1-5-10(3,6-2)11-8(7-14-4)9(12)13/h8,11H,5-7H2,1-4H3,(H,12,13)
InChIKeyLLCTYVIXJYXXBB-UHFFFAOYSA-N
XLogP1.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpentan-3-ylamino)-3-methylsulfanylpropanoic acid?
The IUPAC name of 2-(3-methylpentan-3-ylamino)-3-methylsulfanylpropanoic acid (CID 123645734) is 2-(3-methylpentan-3-ylamino)-3-methylsulfanylpropanoic acid.
What is the SMILES notation for 2-(3-methylpentan-3-ylamino)-3-methylsulfanylpropanoic acid?
The canonical SMILES for 2-(3-methylpentan-3-ylamino)-3-methylsulfanylpropanoic acid is CCC(C)(CC)NC(CSC)C(=O)O.
What is the InChIKey of 2-(3-methylpentan-3-ylamino)-3-methylsulfanylpropanoic acid?
The InChIKey is LLCTYVIXJYXXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-5-10(3,6-2)11-8(7-14-4)9(12)13/h8,11H,5-7H2,1-4H3,(H,12,13).
What are the key properties of 2-(3-methylpentan-3-ylamino)-3-methylsulfanylpropanoic acid?
2-(3-methylpentan-3-ylamino)-3-methylsulfanylpropanoic acid has a molecular weight of 219.35 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpentan-3-ylamino)-3-methylsulfanylpropanoic acid is sourced from PubChem (CID 123645734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).