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

C13H25NO3S — CID 21116504

IUPAC(2S)-4-methylsulfanyl-2-(octanoylamino)butanoic acid
SMILESCCCCCCCC(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyQZNATRWVQKQCCC-NSHDSACASA-N
MW275.41 g/mol
LogP2.67
Rot. Bonds11

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

(2S)-4-methylsulfanyl-2-(octanoylamino)butanoic acid (PubChem CID 21116504) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(octanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(octanoylamino)butanoic acid
PubChem CID21116504
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name(2S)-4-methylsulfanyl-2-(octanoylamino)butanoic acid
SMILESCCCCCCCC(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyQZNATRWVQKQCCC-NSHDSACASA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.67
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)-4-methylsulfanyl-2-(octanoylamino)butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-(octanoylamino)butanoic acid (CID 21116504) is (2S)-4-methylsulfanyl-2-(octanoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(octanoylamino)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(octanoylamino)butanoic acid is CCCCCCCC(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(octanoylamino)butanoic acid?
The InChIKey is QZNATRWVQKQCCC-NSHDSACASA-N. The full InChI is InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(octanoylamino)butanoic acid?
(2S)-4-methylsulfanyl-2-(octanoylamino)butanoic acid has a molecular weight of 275.41 g/mol, XLogP of 2.67, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(octanoylamino)butanoic acid is sourced from PubChem (CID 21116504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).