(2S)-2-amino-N-(3-ethoxypropyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide

C12H23F3N2O2S — CID 61165667

IUPAC(2S)-2-amino-N-(3-ethoxypropyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCOCCCN(CC(F)(F)F)C(=O)[C@@H](N)CCSC
InChIInChI=1S/C12H23F3N2O2S/c1-3-19-7-4-6-17(9-12(13,14)15)11(18)10(16)5-8-20-2/h10H,3-9,16H2,1-2H3/t10-/m0/s1
InChIKeyVYFDSCNXTVOBLV-JTQLQIEISA-N
MW316.39 g/mol
LogP1.88
Rot. Bonds10

About (2S)-2-amino-N-(3-ethoxypropyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide

(2S)-2-amino-N-(3-ethoxypropyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 61165667) has the molecular formula C12H23F3N2O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-ethoxypropyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-ethoxypropyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID61165667
Molecular FormulaC12H23F3N2O2S
Molecular Weight316.39 g/mol
Exact Mass316.14
IUPAC Name(2S)-2-amino-N-(3-ethoxypropyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCOCCCN(CC(F)(F)F)C(=O)[C@@H](N)CCSC
InChIInChI=1S/C12H23F3N2O2S/c1-3-19-7-4-6-17(9-12(13,14)15)11(18)10(16)5-8-20-2/h10H,3-9,16H2,1-2H3/t10-/m0/s1
InChIKeyVYFDSCNXTVOBLV-JTQLQIEISA-N
XLogP1.88
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-amino-N-(3-ethoxypropyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2S)-2-amino-N-(3-ethoxypropyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide (CID 61165667) is (2S)-2-amino-N-(3-ethoxypropyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-ethoxypropyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2S)-2-amino-N-(3-ethoxypropyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide is CCOCCCN(CC(F)(F)F)C(=O)[C@@H](N)CCSC.
What is the InChIKey of (2S)-2-amino-N-(3-ethoxypropyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is VYFDSCNXTVOBLV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23F3N2O2S/c1-3-19-7-4-6-17(9-12(13,14)15)11(18)10(16)5-8-20-2/h10H,3-9,16H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-ethoxypropyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
(2S)-2-amino-N-(3-ethoxypropyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 316.39 g/mol, XLogP of 1.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-ethoxypropyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 61165667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).