(2S)-2-amino-N-(2-phenylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide

C16H21F3N2O2S — CID 68935168

IUPAC(2S)-2-amino-N-(2-phenylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESN[C@@H](CCCSCC(=O)C(F)(F)F)C(=O)NCCc1ccccc1
InChIInChI=1S/C16H21F3N2O2S/c17-16(18,19)14(22)11-24-10-4-7-13(20)15(23)21-9-8-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11,20H2,(H,21,23)/t13-/m0/s1
InChIKeyFUYKADFLEXYSIY-ZDUSSCGKSA-N
MW362.42 g/mol
LogP2.32
Rot. Bonds10

About (2S)-2-amino-N-(2-phenylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide

(2S)-2-amino-N-(2-phenylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (PubChem CID 68935168) has the molecular formula C16H21F3N2O2S and a molecular weight of 362.42 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-phenylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-phenylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
PubChem CID68935168
Molecular FormulaC16H21F3N2O2S
Molecular Weight362.42 g/mol
Exact Mass362.13
IUPAC Name(2S)-2-amino-N-(2-phenylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESN[C@@H](CCCSCC(=O)C(F)(F)F)C(=O)NCCc1ccccc1
InChIInChI=1S/C16H21F3N2O2S/c17-16(18,19)14(22)11-24-10-4-7-13(20)15(23)21-9-8-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11,20H2,(H,21,23)/t13-/m0/s1
InChIKeyFUYKADFLEXYSIY-ZDUSSCGKSA-N
XLogP2.32
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-phenylbutanamide
CID 106310901
(2S)-2-amino-4-phenyl-N-(5,5,5-trifluoropentyl)butanamide
CID 104984699
(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260
(2S)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 68939684
(3S)-3-amino-2-hydroxy-4-phenyl-N-(2-phenylethyl)butanamide;2,2,2-trifluoroacetic acid
CID 11849655
2-amino-6-(3,3,3-trifluoro-2-oxopropyl)sulfanylhexanoic acid
CID 23115730
2-amino-3-phenyl-N-(2-pyridin-4-ylethyl)propanamide
CID 60904033
2-amino-N-ethyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 70927054
2-amino-N-[2-(carbamoylamino)ethyl]-4-phenylbutanamide
CID 114929288
(2S)-2-amino-3-phenyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide;hydrochloride
CID 119288372
(2R)-2-amino-3-(difluoromethoxy)-N-(2-phenylethyl)propanamide
CID 174568268
(2S)-2-amino-N-[2-(4-methylphenyl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119326873

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-phenylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The IUPAC name of (2S)-2-amino-N-(2-phenylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (CID 68935168) is (2S)-2-amino-N-(2-phenylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-phenylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(2-phenylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is N[C@@H](CCCSCC(=O)C(F)(F)F)C(=O)NCCc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-(2-phenylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The InChIKey is FUYKADFLEXYSIY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21F3N2O2S/c17-16(18,19)14(22)11-24-10-4-7-13(20)15(23)21-9-8-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11,20H2,(H,21,23)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-phenylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
(2S)-2-amino-N-(2-phenylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide has a molecular weight of 362.42 g/mol, XLogP of 2.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2-phenylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is sourced from PubChem (CID 68935168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).