2-amino-4-(butylsulfonimidoyl)butanoic acid

C8H18N2O3S — CID 21157

IUPAC2-amino-4-(butylsulfonimidoyl)butanoic acid
SMILES[H]N=S(=O)(CCCC)CCC(N)C(=O)O
InChIInChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)
InChIKeyKJQFBVYMGADDTQ-UHFFFAOYSA-N
MW222.31 g/mol
LogP0.64
Rot. Bonds7

About 2-amino-4-(butylsulfonimidoyl)butanoic acid

2-amino-4-(butylsulfonimidoyl)butanoic acid (PubChem CID 21157) has the molecular formula C8H18N2O3S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-amino-4-(butylsulfonimidoyl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(butylsulfonimidoyl)butanoic acid
PubChem CID21157
Molecular FormulaC8H18N2O3S
Molecular Weight222.31 g/mol
Exact Mass222.10
IUPAC Name2-amino-4-(butylsulfonimidoyl)butanoic acid
SMILES[H]N=S(=O)(CCCC)CCC(N)C(=O)O
InChIInChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)
InChIKeyKJQFBVYMGADDTQ-UHFFFAOYSA-N
XLogP0.64
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

L-Ethionine
CID 25674
Methionine Sulfoximine
CID 89034
L-Cystathionine
CID 439258
Methionine Sulfoxide
CID 158980
Methionine sulfoxide, DL-
CID 847
Cystathionine
CID 834
Methionine Sulfone
CID 445282
D-Ethionine
CID 92124
DL-Ethionine
CID 6205
DL-Buthionine-(S,R)-sulfoximine
CID 119565
DL-Methionine-DL-sulfoximine
CID 16118
Butanoic acid, 2-amino-4-(methylsulfonyl)-
CID 69961

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(butylsulfonimidoyl)butanoic acid?
The IUPAC name of 2-amino-4-(butylsulfonimidoyl)butanoic acid (CID 21157) is 2-amino-4-(butylsulfonimidoyl)butanoic acid.
What is the SMILES notation for 2-amino-4-(butylsulfonimidoyl)butanoic acid?
The canonical SMILES for 2-amino-4-(butylsulfonimidoyl)butanoic acid is [H]N=S(=O)(CCCC)CCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-(butylsulfonimidoyl)butanoic acid?
The InChIKey is KJQFBVYMGADDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12).
What are the key properties of 2-amino-4-(butylsulfonimidoyl)butanoic acid?
2-amino-4-(butylsulfonimidoyl)butanoic acid has a molecular weight of 222.31 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(butylsulfonimidoyl)butanoic acid is sourced from PubChem (CID 21157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).