(2R)-2-(2-methylbutanoylamino)-4-methylsulfanylbutanoic acid

C10H19NO3S — CID 104906295

IUPAC(2R)-2-(2-methylbutanoylamino)-4-methylsulfanylbutanoic acid
SMILESCCC(C)C(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-4-7(2)9(12)11-8(10(13)14)5-6-15-3/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14)/t7?,8-/m1/s1
InChIKeyPFYBZCNEKISBFQ-BRFYHDHCSA-N
MW233.33 g/mol
LogP1.36
Rot. Bonds7

About (2R)-2-(2-methylbutanoylamino)-4-methylsulfanylbutanoic acid

(2R)-2-(2-methylbutanoylamino)-4-methylsulfanylbutanoic acid (PubChem CID 104906295) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is (2R)-2-(2-methylbutanoylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-methylbutanoylamino)-4-methylsulfanylbutanoic acid
PubChem CID104906295
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name(2R)-2-(2-methylbutanoylamino)-4-methylsulfanylbutanoic acid
SMILESCCC(C)C(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-4-7(2)9(12)11-8(10(13)14)5-6-15-3/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14)/t7?,8-/m1/s1
InChIKeyPFYBZCNEKISBFQ-BRFYHDHCSA-N
XLogP1.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-methylbutanoylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-(2-methylbutanoylamino)-4-methylsulfanylbutanoic acid (CID 104906295) is (2R)-2-(2-methylbutanoylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-(2-methylbutanoylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-(2-methylbutanoylamino)-4-methylsulfanylbutanoic acid is CCC(C)C(=O)N[C@H](CCSC)C(=O)O.
What is the InChIKey of (2R)-2-(2-methylbutanoylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is PFYBZCNEKISBFQ-BRFYHDHCSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-4-7(2)9(12)11-8(10(13)14)5-6-15-3/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14)/t7?,8-/m1/s1.
What are the key properties of (2R)-2-(2-methylbutanoylamino)-4-methylsulfanylbutanoic acid?
(2R)-2-(2-methylbutanoylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 233.33 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-methylbutanoylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104906295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).