(2S)-4-methylsulfanyl-2-[(2-oxo-1-phenylethyl)amino]butanamide

C13H18N2O2S — CID 141316270

IUPAC(2S)-4-methylsulfanyl-2-[(2-oxo-1-phenylethyl)amino]butanamide
SMILESCSCC[C@H](NC(C=O)c1ccccc1)C(N)=O
InChIInChI=1S/C13H18N2O2S/c1-18-8-7-11(13(14)17)15-12(9-16)10-5-3-2-4-6-10/h2-6,9,11-12,15H,7-8H2,1H3,(H2,14,17)/t11-,12?/m0/s1
InChIKeyUNXPKSFKCNHSRB-PXYINDEMSA-N
MW266.37 g/mol
LogP1.12
Rot. Bonds8

About (2S)-4-methylsulfanyl-2-[(2-oxo-1-phenylethyl)amino]butanamide

(2S)-4-methylsulfanyl-2-[(2-oxo-1-phenylethyl)amino]butanamide (PubChem CID 141316270) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[(2-oxo-1-phenylethyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[(2-oxo-1-phenylethyl)amino]butanamide
PubChem CID141316270
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name(2S)-4-methylsulfanyl-2-[(2-oxo-1-phenylethyl)amino]butanamide
SMILESCSCC[C@H](NC(C=O)c1ccccc1)C(N)=O
InChIInChI=1S/C13H18N2O2S/c1-18-8-7-11(13(14)17)15-12(9-16)10-5-3-2-4-6-10/h2-6,9,11-12,15H,7-8H2,1H3,(H2,14,17)/t11-,12?/m0/s1
InChIKeyUNXPKSFKCNHSRB-PXYINDEMSA-N
XLogP1.12
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[(2-oxo-1-phenylethyl)amino]butanamide?
The IUPAC name of (2S)-4-methylsulfanyl-2-[(2-oxo-1-phenylethyl)amino]butanamide (CID 141316270) is (2S)-4-methylsulfanyl-2-[(2-oxo-1-phenylethyl)amino]butanamide.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[(2-oxo-1-phenylethyl)amino]butanamide?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[(2-oxo-1-phenylethyl)amino]butanamide is CSCC[C@H](NC(C=O)c1ccccc1)C(N)=O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[(2-oxo-1-phenylethyl)amino]butanamide?
The InChIKey is UNXPKSFKCNHSRB-PXYINDEMSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-18-8-7-11(13(14)17)15-12(9-16)10-5-3-2-4-6-10/h2-6,9,11-12,15H,7-8H2,1H3,(H2,14,17)/t11-,12?/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[(2-oxo-1-phenylethyl)amino]butanamide?
(2S)-4-methylsulfanyl-2-[(2-oxo-1-phenylethyl)amino]butanamide has a molecular weight of 266.37 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[(2-oxo-1-phenylethyl)amino]butanamide is sourced from PubChem (CID 141316270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).