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

C11H17F3N2O5S2 — CID 87629021

IUPAC(2S)-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESCS(=O)(=O)CC(=O)N[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O
InChIInChI=1S/C11H17F3N2O5S2/c1-23(20,21)6-9(18)16-7(10(15)19)3-2-4-22-5-8(17)11(12,13)14/h7H,2-6H2,1H3,(H2,15,19)(H,16,18)/t7-/m0/s1
InChIKeyXLTCHTRFYQMEAS-ZETCQYMHSA-N
MW378.39 g/mol
LogP-0.35
Rot. Bonds10

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

(2S)-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (PubChem CID 87629021) has the molecular formula C11H17F3N2O5S2 and a molecular weight of 378.39 g/mol. Its IUPAC name is (2S)-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
PubChem CID87629021
Molecular FormulaC11H17F3N2O5S2
Molecular Weight378.39 g/mol
Exact Mass378.05
IUPAC Name(2S)-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESCS(=O)(=O)CC(=O)N[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O
InChIInChI=1S/C11H17F3N2O5S2/c1-23(20,21)6-9(18)16-7(10(15)19)3-2-4-22-5-8(17)11(12,13)14/h7H,2-6H2,1H3,(H2,15,19)(H,16,18)/t7-/m0/s1
InChIKeyXLTCHTRFYQMEAS-ZETCQYMHSA-N
XLogP-0.35
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
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 ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-cyclopropyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoyl]amino]-2-oxopentanamide
CID 57562090
(2S)-N-cyclopentyl-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 68938885
(2S)-2-[cyclopentyl-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 68938887
N-cyclopropyl-3-[[3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoyl]amino]-2-oxopentanamide
CID 73153878
N-cyclopropyl-3-[[(2S)-3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoyl]amino]-2-oxopentanamide
CID 87380362
(2S)-2-amino-N-(2-methylsulfonylacetyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 87629022
N-[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]-N'-(trifluoromethylsulfonyl)butanediamide
CID 89957928
(2S)-2-[(2-methylsulfonylacetyl)-(2-piperidin-1-ylethyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 90916921
Me-Lys(Tfa)-Met-Me
CID 117914656
tert-butyl N-[(2R)-5-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamate
CID 130262656
(2S)-2-[(2-methylsulfonylacetyl)amino]-N-(2-piperidin-1-ium-1-ylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetate
CID 145733135
(2S)-2-acetamido-N-cyclopentyl-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 145733139

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The IUPAC name of (2S)-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (CID 87629021) is (2S)-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.
What is the SMILES notation for (2S)-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The canonical SMILES for (2S)-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is CS(=O)(=O)CC(=O)N[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O.
What is the InChIKey of (2S)-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The InChIKey is XLTCHTRFYQMEAS-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17F3N2O5S2/c1-23(20,21)6-9(18)16-7(10(15)19)3-2-4-22-5-8(17)11(12,13)14/h7H,2-6H2,1H3,(H2,15,19)(H,16,18)/t7-/m0/s1.
What are the key properties of (2S)-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
(2S)-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide has a molecular weight of 378.39 g/mol, XLogP of -0.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is sourced from PubChem (CID 87629021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).