(2S)-4-methylsulfanyl-2-(propanoylamino)butanoic acid

C8H15NO3S — CID 21117855

IUPAC(2S)-4-methylsulfanyl-2-(propanoylamino)butanoic acid
SMILESCCC(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-7(10)9-6(8(11)12)4-5-13-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKeyRBAAEQRITQHPJM-LURJTMIESA-N
MW205.28 g/mol
LogP0.72
Rot. Bonds6

About (2S)-4-methylsulfanyl-2-(propanoylamino)butanoic acid

(2S)-4-methylsulfanyl-2-(propanoylamino)butanoic acid (PubChem CID 21117855) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(propanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(propanoylamino)butanoic acid
PubChem CID21117855
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name(2S)-4-methylsulfanyl-2-(propanoylamino)butanoic acid
SMILESCCC(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-7(10)9-6(8(11)12)4-5-13-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKeyRBAAEQRITQHPJM-LURJTMIESA-N
XLogP0.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(propanoylamino)butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-(propanoylamino)butanoic acid (CID 21117855) is (2S)-4-methylsulfanyl-2-(propanoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(propanoylamino)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(propanoylamino)butanoic acid is CCC(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(propanoylamino)butanoic acid?
The InChIKey is RBAAEQRITQHPJM-LURJTMIESA-N. The full InChI is InChI=1S/C8H15NO3S/c1-3-7(10)9-6(8(11)12)4-5-13-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(propanoylamino)butanoic acid?
(2S)-4-methylsulfanyl-2-(propanoylamino)butanoic acid has a molecular weight of 205.28 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(propanoylamino)butanoic acid is sourced from PubChem (CID 21117855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).