(2S)-2-amino-4-methylsulfanyl-N-prop-2-enylbutanamide

C8H16N2OS — CID 22691831

IUPAC(2S)-2-amino-4-methylsulfanyl-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)[C@@H](N)CCSC
InChIInChI=1S/C8H16N2OS/c1-3-5-10-8(11)7(9)4-6-12-2/h3,7H,1,4-6,9H2,2H3,(H,10,11)/t7-/m0/s1
InChIKeyUANMFSCYNYPOKA-ZETCQYMHSA-N
MW188.30 g/mol
LogP0.37
Rot. Bonds6

About (2S)-2-amino-4-methylsulfanyl-N-prop-2-enylbutanamide

(2S)-2-amino-4-methylsulfanyl-N-prop-2-enylbutanamide (PubChem CID 22691831) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-prop-2-enylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-prop-2-enylbutanamide
PubChem CID22691831
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)[C@@H](N)CCSC
InChIInChI=1S/C8H16N2OS/c1-3-5-10-8(11)7(9)4-6-12-2/h3,7H,1,4-6,9H2,2H3,(H,10,11)/t7-/m0/s1
InChIKeyUANMFSCYNYPOKA-ZETCQYMHSA-N
XLogP0.37
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-prop-2-enylbutanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-prop-2-enylbutanamide (CID 22691831) is (2S)-2-amino-4-methylsulfanyl-N-prop-2-enylbutanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-prop-2-enylbutanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-prop-2-enylbutanamide is C=CCNC(=O)[C@@H](N)CCSC.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-prop-2-enylbutanamide?
The InChIKey is UANMFSCYNYPOKA-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16N2OS/c1-3-5-10-8(11)7(9)4-6-12-2/h3,7H,1,4-6,9H2,2H3,(H,10,11)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-prop-2-enylbutanamide?
(2S)-2-amino-4-methylsulfanyl-N-prop-2-enylbutanamide has a molecular weight of 188.30 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-prop-2-enylbutanamide is sourced from PubChem (CID 22691831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).