2-amino-2-[2-(butylsulfonimidoyl)ethyl]hexanoic acid

C12H26N2O3S — CID 21263480

IUPAC2-amino-2-[2-(butylsulfonimidoyl)ethyl]hexanoic acid
SMILES[H]N=S(=O)(CCCC)CCC(N)(CCCC)C(=O)O
InChIInChI=1S/C12H26N2O3S/c1-3-5-7-12(13,11(15)16)8-10-18(14,17)9-6-4-2/h14H,3-10,13H2,1-2H3,(H,15,16)
InChIKeyDSSROALCIKLGIT-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.20
Rot. Bonds10

About 2-amino-2-[2-(butylsulfonimidoyl)ethyl]hexanoic acid

2-amino-2-[2-(butylsulfonimidoyl)ethyl]hexanoic acid (PubChem CID 21263480) has the molecular formula C12H26N2O3S and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-amino-2-[2-(butylsulfonimidoyl)ethyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-2-[2-(butylsulfonimidoyl)ethyl]hexanoic acid
PubChem CID21263480
Molecular FormulaC12H26N2O3S
Molecular Weight278.42 g/mol
Exact Mass278.17
IUPAC Name2-amino-2-[2-(butylsulfonimidoyl)ethyl]hexanoic acid
SMILES[H]N=S(=O)(CCCC)CCC(N)(CCCC)C(=O)O
InChIInChI=1S/C12H26N2O3S/c1-3-5-7-12(13,11(15)16)8-10-18(14,17)9-6-4-2/h14H,3-10,13H2,1-2H3,(H,15,16)
InChIKeyDSSROALCIKLGIT-UHFFFAOYSA-N
XLogP2.20
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-2-[2-(butylsulfonimidoyl)ethyl]pentanoic acid
CID 18709905
(2S)-2-amino-4-(butylsulfonimidoyl)-2-ethylbutanoic acid
CID 18709907
(2S)-2-amino-2-[2-(butylsulfonimidoyl)ethyl]hexanoic acid
CID 20639633
(2S)-2-amino-2-methylhexanoic acid;(2S)-2-amino-2-methyl-4-methylsulfanylbutanoic acid
CID 20640243
2-Amino-2-[2-(butylsulfonimidoyl)ethyl]pentanoic acid
CID 22221641
2-Amino-4-(butylsulfonimidoyl)-2-ethylbutanoic acid
CID 22221642
(2S)-2-amino-4-(butylsulfonimidoyl)-2-ethylbutanoic acid
CID 25034984
(2R)-2-amino-4-(butylsulfonimidoyl)-2-ethylbutanoic acid
CID 25038658
(2S)-2-amino-2-[2-(amino-butyl-oxo-lambda6-sulfanylidene)ethyl]pentanoic acid
CID 54029553
2-Amino-2-ethyl-7-methylsulfonylheptanoic acid
CID 87884787
(2S)-2-amino-2-(2-butylsulfanylethyl)pentanoic acid
CID 87966221
(2S)-2-amino-2-methyl-4-[(1-methylcyclohexyl)sulfonimidoyl]butanoic acid
CID 88422261

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(butylsulfonimidoyl)ethyl]hexanoic acid?
The IUPAC name of 2-amino-2-[2-(butylsulfonimidoyl)ethyl]hexanoic acid (CID 21263480) is 2-amino-2-[2-(butylsulfonimidoyl)ethyl]hexanoic acid.
What is the SMILES notation for 2-amino-2-[2-(butylsulfonimidoyl)ethyl]hexanoic acid?
The canonical SMILES for 2-amino-2-[2-(butylsulfonimidoyl)ethyl]hexanoic acid is [H]N=S(=O)(CCCC)CCC(N)(CCCC)C(=O)O.
What is the InChIKey of 2-amino-2-[2-(butylsulfonimidoyl)ethyl]hexanoic acid?
The InChIKey is DSSROALCIKLGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3S/c1-3-5-7-12(13,11(15)16)8-10-18(14,17)9-6-4-2/h14H,3-10,13H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-2-[2-(butylsulfonimidoyl)ethyl]hexanoic acid?
2-amino-2-[2-(butylsulfonimidoyl)ethyl]hexanoic acid has a molecular weight of 278.42 g/mol, XLogP of 2.20, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(butylsulfonimidoyl)ethyl]hexanoic acid is sourced from PubChem (CID 21263480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).