(2S)-2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide

C12H24F3N3O2S — CID 174251795

IUPAC(2S)-2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide
SMILES[H]N=S(=O)(CCCC(F)(F)F)CC[C@H](N)C(=O)NCCCC
InChIInChI=1S/C12H24F3N3O2S/c1-2-3-7-18-11(19)10(16)5-9-21(17,20)8-4-6-12(13,14)15/h10,17H,2-9,16H2,1H3,(H,18,19)/t10-,21?/m0/s1
InChIKeyULJPJOHOTAZDPO-LPOBJOOYSA-N
MW331.40 g/mol
LogP2.01
Rot. Bonds10

About (2S)-2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide

(2S)-2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide (PubChem CID 174251795) has the molecular formula C12H24F3N3O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is (2S)-2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide
PubChem CID174251795
Molecular FormulaC12H24F3N3O2S
Molecular Weight331.40 g/mol
Exact Mass331.15
IUPAC Name(2S)-2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide
SMILES[H]N=S(=O)(CCCC(F)(F)F)CC[C@H](N)C(=O)NCCCC
InChIInChI=1S/C12H24F3N3O2S/c1-2-3-7-18-11(19)10(16)5-9-21(17,20)8-4-6-12(13,14)15/h10,17H,2-9,16H2,1H3,(H,18,19)/t10-,21?/m0/s1
InChIKeyULJPJOHOTAZDPO-LPOBJOOYSA-N
XLogP2.01
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.01
H-Bond Donors ≤ 53
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-butyl-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide?
The IUPAC name of (2S)-2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide (CID 174251795) is (2S)-2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide?
The canonical SMILES for (2S)-2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide is [H]N=S(=O)(CCCC(F)(F)F)CC[C@H](N)C(=O)NCCCC.
What is the InChIKey of (2S)-2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide?
The InChIKey is ULJPJOHOTAZDPO-LPOBJOOYSA-N. The full InChI is InChI=1S/C12H24F3N3O2S/c1-2-3-7-18-11(19)10(16)5-9-21(17,20)8-4-6-12(13,14)15/h10,17H,2-9,16H2,1H3,(H,18,19)/t10-,21?/m0/s1.
What are the key properties of (2S)-2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide?
(2S)-2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide has a molecular weight of 331.40 g/mol, XLogP of 2.01, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide is sourced from PubChem (CID 174251795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).