(2S)-3-methyl-2-(4-methylsulfanylbutanoylamino)butanoic acid

C10H19NO3S — CID 119359482

IUPAC(2S)-3-methyl-2-(4-methylsulfanylbutanoylamino)butanoic acid
SMILESCSCCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H19NO3S/c1-7(2)9(10(13)14)11-8(12)5-4-6-15-3/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeyLTSSEGHIHMPQQT-VIFPVBQESA-N
MW233.33 g/mol
LogP1.36
Rot. Bonds7

About (2S)-3-methyl-2-(4-methylsulfanylbutanoylamino)butanoic acid

(2S)-3-methyl-2-(4-methylsulfanylbutanoylamino)butanoic acid (PubChem CID 119359482) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is (2S)-3-methyl-2-(4-methylsulfanylbutanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(4-methylsulfanylbutanoylamino)butanoic acid
PubChem CID119359482
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name(2S)-3-methyl-2-(4-methylsulfanylbutanoylamino)butanoic acid
SMILESCSCCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H19NO3S/c1-7(2)9(10(13)14)11-8(12)5-4-6-15-3/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeyLTSSEGHIHMPQQT-VIFPVBQESA-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(4-methylsulfanylbutanoylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(4-methylsulfanylbutanoylamino)butanoic acid (CID 119359482) is (2S)-3-methyl-2-(4-methylsulfanylbutanoylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(4-methylsulfanylbutanoylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(4-methylsulfanylbutanoylamino)butanoic acid is CSCCCC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(4-methylsulfanylbutanoylamino)butanoic acid?
The InChIKey is LTSSEGHIHMPQQT-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19NO3S/c1-7(2)9(10(13)14)11-8(12)5-4-6-15-3/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(4-methylsulfanylbutanoylamino)butanoic acid?
(2S)-3-methyl-2-(4-methylsulfanylbutanoylamino)butanoic 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 (2S)-3-methyl-2-(4-methylsulfanylbutanoylamino)butanoic acid is sourced from PubChem (CID 119359482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).