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

C11H17F3N2O5S2 — CID 87629022

IUPAC(2S)-2-amino-N-(2-methylsulfonylacetyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESCS(=O)(=O)CC(=O)NC(=O)[C@@H](N)CCCSCC(=O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O5S2/c1-23(20,21)6-9(18)16-10(19)7(15)3-2-4-22-5-8(17)11(12,13)14/h7H,2-6,15H2,1H3,(H,16,18,19)/t7-/m0/s1
InChIKeyGMLMSQKIGPSRFS-ZETCQYMHSA-N
MW378.39 g/mol
LogP-0.35
Rot. Bonds9

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

(2S)-2-amino-N-(2-methylsulfonylacetyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (PubChem CID 87629022) has the molecular formula C11H17F3N2O5S2 and a molecular weight of 378.39 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-methylsulfonylacetyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-methylsulfonylacetyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
PubChem CID87629022
Molecular FormulaC11H17F3N2O5S2
Molecular Weight378.39 g/mol
Exact Mass378.05
IUPAC Name(2S)-2-amino-N-(2-methylsulfonylacetyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESCS(=O)(=O)CC(=O)NC(=O)[C@@H](N)CCCSCC(=O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O5S2/c1-23(20,21)6-9(18)16-10(19)7(15)3-2-4-22-5-8(17)11(12,13)14/h7H,2-6,15H2,1H3,(H,16,18,19)/t7-/m0/s1
InChIKeyGMLMSQKIGPSRFS-ZETCQYMHSA-N
XLogP-0.35
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-methylsulfonylacetyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The IUPAC name of (2S)-2-amino-N-(2-methylsulfonylacetyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (CID 87629022) is (2S)-2-amino-N-(2-methylsulfonylacetyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-methylsulfonylacetyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(2-methylsulfonylacetyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is CS(=O)(=O)CC(=O)NC(=O)[C@@H](N)CCCSCC(=O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-(2-methylsulfonylacetyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The InChIKey is GMLMSQKIGPSRFS-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17F3N2O5S2/c1-23(20,21)6-9(18)16-10(19)7(15)3-2-4-22-5-8(17)11(12,13)14/h7H,2-6,15H2,1H3,(H,16,18,19)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-methylsulfonylacetyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
(2S)-2-amino-N-(2-methylsulfonylacetyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide has a molecular weight of 378.39 g/mol, XLogP of -0.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2-methylsulfonylacetyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is sourced from PubChem (CID 87629022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).