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

C12H24F3N3O2S — CID 174246046

IUPAC(2S)-2-amino-4-(3,3-dimethylbutylsulfonimidoyl)-N-(2,2,2-trifluoroethyl)butanamide
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)NCC(F)(F)F)CCC(C)(C)C
InChIInChI=1S/C12H24F3N3O2S/c1-11(2,3)5-7-21(17,20)6-4-9(16)10(19)18-8-12(13,14)15/h9,17H,4-8,16H2,1-3H3,(H,18,19)/t9-,21?/m0/s1
InChIKeyPMLXCRARKAJAJR-BZEUWDEWSA-N
MW331.40 g/mol
LogP1.87
Rot. Bonds7

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

(2S)-2-amino-4-(3,3-dimethylbutylsulfonimidoyl)-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 174246046) has the molecular formula C12H24F3N3O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is (2S)-2-amino-4-(3,3-dimethylbutylsulfonimidoyl)-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-(3,3-dimethylbutylsulfonimidoyl)-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID174246046
Molecular FormulaC12H24F3N3O2S
Molecular Weight331.40 g/mol
Exact Mass331.15
IUPAC Name(2S)-2-amino-4-(3,3-dimethylbutylsulfonimidoyl)-N-(2,2,2-trifluoroethyl)butanamide
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)NCC(F)(F)F)CCC(C)(C)C
InChIInChI=1S/C12H24F3N3O2S/c1-11(2,3)5-7-21(17,20)6-4-9(16)10(19)18-8-12(13,14)15/h9,17H,4-8,16H2,1-3H3,(H,18,19)/t9-,21?/m0/s1
InChIKeyPMLXCRARKAJAJR-BZEUWDEWSA-N
XLogP1.87
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(3,3-dimethylbutylsulfonimidoyl)-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2S)-2-amino-4-(3,3-dimethylbutylsulfonimidoyl)-N-(2,2,2-trifluoroethyl)butanamide (CID 174246046) is (2S)-2-amino-4-(3,3-dimethylbutylsulfonimidoyl)-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2S)-2-amino-4-(3,3-dimethylbutylsulfonimidoyl)-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2S)-2-amino-4-(3,3-dimethylbutylsulfonimidoyl)-N-(2,2,2-trifluoroethyl)butanamide is [H]N=S(=O)(CC[C@H](N)C(=O)NCC(F)(F)F)CCC(C)(C)C.
What is the InChIKey of (2S)-2-amino-4-(3,3-dimethylbutylsulfonimidoyl)-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is PMLXCRARKAJAJR-BZEUWDEWSA-N. The full InChI is InChI=1S/C12H24F3N3O2S/c1-11(2,3)5-7-21(17,20)6-4-9(16)10(19)18-8-12(13,14)15/h9,17H,4-8,16H2,1-3H3,(H,18,19)/t9-,21?/m0/s1.
What are the key properties of (2S)-2-amino-4-(3,3-dimethylbutylsulfonimidoyl)-N-(2,2,2-trifluoroethyl)butanamide?
(2S)-2-amino-4-(3,3-dimethylbutylsulfonimidoyl)-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 331.40 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(3,3-dimethylbutylsulfonimidoyl)-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 174246046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).