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

C14H31N3O2S — CID 170770563

IUPAC(2S)-2-amino-N-butyl-4-(3,3-dimethylbutylsulfonimidoyl)butanamide
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)NCCCC)CCC(C)(C)C
InChIInChI=1S/C14H31N3O2S/c1-5-6-9-17-13(18)12(15)7-10-20(16,19)11-8-14(2,3)4/h12,16H,5-11,15H2,1-4H3,(H,17,18)/t12-,20?/m0/s1
InChIKeyRNFJCNCYVJTDEK-SVZXGPMESA-N
MW305.49 g/mol
LogP2.10
Rot. Bonds9

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

(2S)-2-amino-N-butyl-4-(3,3-dimethylbutylsulfonimidoyl)butanamide (PubChem CID 170770563) has the molecular formula C14H31N3O2S and a molecular weight of 305.49 g/mol. Its IUPAC name is (2S)-2-amino-N-butyl-4-(3,3-dimethylbutylsulfonimidoyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-butyl-4-(3,3-dimethylbutylsulfonimidoyl)butanamide
PubChem CID170770563
Molecular FormulaC14H31N3O2S
Molecular Weight305.49 g/mol
Exact Mass305.21
IUPAC Name(2S)-2-amino-N-butyl-4-(3,3-dimethylbutylsulfonimidoyl)butanamide
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)NCCCC)CCC(C)(C)C
InChIInChI=1S/C14H31N3O2S/c1-5-6-9-17-13(18)12(15)7-10-20(16,19)11-8-14(2,3)4/h12,16H,5-11,15H2,1-4H3,(H,17,18)/t12-,20?/m0/s1
InChIKeyRNFJCNCYVJTDEK-SVZXGPMESA-N
XLogP2.10
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 52.10
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-(3,3-dimethylbutylsulfonimidoyl)butanamide?
The IUPAC name of (2S)-2-amino-N-butyl-4-(3,3-dimethylbutylsulfonimidoyl)butanamide (CID 170770563) is (2S)-2-amino-N-butyl-4-(3,3-dimethylbutylsulfonimidoyl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-butyl-4-(3,3-dimethylbutylsulfonimidoyl)butanamide?
The canonical SMILES for (2S)-2-amino-N-butyl-4-(3,3-dimethylbutylsulfonimidoyl)butanamide is [H]N=S(=O)(CC[C@H](N)C(=O)NCCCC)CCC(C)(C)C.
What is the InChIKey of (2S)-2-amino-N-butyl-4-(3,3-dimethylbutylsulfonimidoyl)butanamide?
The InChIKey is RNFJCNCYVJTDEK-SVZXGPMESA-N. The full InChI is InChI=1S/C14H31N3O2S/c1-5-6-9-17-13(18)12(15)7-10-20(16,19)11-8-14(2,3)4/h12,16H,5-11,15H2,1-4H3,(H,17,18)/t12-,20?/m0/s1.
What are the key properties of (2S)-2-amino-N-butyl-4-(3,3-dimethylbutylsulfonimidoyl)butanamide?
(2S)-2-amino-N-butyl-4-(3,3-dimethylbutylsulfonimidoyl)butanamide has a molecular weight of 305.49 g/mol, XLogP of 2.10, 9 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-(3,3-dimethylbutylsulfonimidoyl)butanamide is sourced from PubChem (CID 170770563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).