(2S)-2-amino-4-(butylsulfonimidoyl)-N-prop-2-ynylbutanamide

C11H21N3O2S — CID 170770608

IUPAC(2S)-2-amino-4-(butylsulfonimidoyl)-N-prop-2-ynylbutanamide
SMILES[H]N=S(=O)(CCCC)CC[C@H](N)C(=O)NCC#C
InChIInChI=1S/C11H21N3O2S/c1-3-5-8-17(13,16)9-6-10(12)11(15)14-7-4-2/h2,10,13H,3,5-9,12H2,1H3,(H,14,15)/t10-,17?/m0/s1
InChIKeyCVKIVUWURRHRGV-YOZOHBORSA-N
MW259.37 g/mol
LogP0.30
Rot. Bonds8

About (2S)-2-amino-4-(butylsulfonimidoyl)-N-prop-2-ynylbutanamide

(2S)-2-amino-4-(butylsulfonimidoyl)-N-prop-2-ynylbutanamide (PubChem CID 170770608) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is (2S)-2-amino-4-(butylsulfonimidoyl)-N-prop-2-ynylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-(butylsulfonimidoyl)-N-prop-2-ynylbutanamide
PubChem CID170770608
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Name(2S)-2-amino-4-(butylsulfonimidoyl)-N-prop-2-ynylbutanamide
SMILES[H]N=S(=O)(CCCC)CC[C@H](N)C(=O)NCC#C
InChIInChI=1S/C11H21N3O2S/c1-3-5-8-17(13,16)9-6-10(12)11(15)14-7-4-2/h2,10,13H,3,5-9,12H2,1H3,(H,14,15)/t10-,17?/m0/s1
InChIKeyCVKIVUWURRHRGV-YOZOHBORSA-N
XLogP0.30
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(butylsulfonimidoyl)-N-prop-2-ynylbutanamide?
The IUPAC name of (2S)-2-amino-4-(butylsulfonimidoyl)-N-prop-2-ynylbutanamide (CID 170770608) is (2S)-2-amino-4-(butylsulfonimidoyl)-N-prop-2-ynylbutanamide.
What is the SMILES notation for (2S)-2-amino-4-(butylsulfonimidoyl)-N-prop-2-ynylbutanamide?
The canonical SMILES for (2S)-2-amino-4-(butylsulfonimidoyl)-N-prop-2-ynylbutanamide is [H]N=S(=O)(CCCC)CC[C@H](N)C(=O)NCC#C.
What is the InChIKey of (2S)-2-amino-4-(butylsulfonimidoyl)-N-prop-2-ynylbutanamide?
The InChIKey is CVKIVUWURRHRGV-YOZOHBORSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-3-5-8-17(13,16)9-6-10(12)11(15)14-7-4-2/h2,10,13H,3,5-9,12H2,1H3,(H,14,15)/t10-,17?/m0/s1.
What are the key properties of (2S)-2-amino-4-(butylsulfonimidoyl)-N-prop-2-ynylbutanamide?
(2S)-2-amino-4-(butylsulfonimidoyl)-N-prop-2-ynylbutanamide has a molecular weight of 259.37 g/mol, XLogP of 0.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(butylsulfonimidoyl)-N-prop-2-ynylbutanamide is sourced from PubChem (CID 170770608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).