(2S)-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide

C8H14N2O2S — CID 54296841

IUPAC(2S)-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide
SMILESC=CC(=O)N[C@@H](CCSC)C(N)=O
InChIInChI=1S/C8H14N2O2S/c1-3-7(11)10-6(8(9)12)4-5-13-2/h3,6H,1,4-5H2,2H3,(H2,9,12)(H,10,11)/t6-/m0/s1
InChIKeySBJIYGXMORJTNF-LURJTMIESA-N
MW202.28 g/mol
LogP-0.10
Rot. Bonds6

About (2S)-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide

(2S)-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide (PubChem CID 54296841) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide
PubChem CID54296841
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name(2S)-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide
SMILESC=CC(=O)N[C@@H](CCSC)C(N)=O
InChIInChI=1S/C8H14N2O2S/c1-3-7(11)10-6(8(9)12)4-5-13-2/h3,6H,1,4-5H2,2H3,(H2,9,12)(H,10,11)/t6-/m0/s1
InChIKeySBJIYGXMORJTNF-LURJTMIESA-N
XLogP-0.10
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide?
The IUPAC name of (2S)-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide (CID 54296841) is (2S)-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide is C=CC(=O)N[C@@H](CCSC)C(N)=O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide?
The InChIKey is SBJIYGXMORJTNF-LURJTMIESA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-3-7(11)10-6(8(9)12)4-5-13-2/h3,6H,1,4-5H2,2H3,(H2,9,12)(H,10,11)/t6-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide?
(2S)-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide has a molecular weight of 202.28 g/mol, XLogP of -0.10, 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-(prop-2-enoylamino)butanamide is sourced from PubChem (CID 54296841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).