(2S)-4-(butylsulfonimidoyl)-2-(methylamino)butanoic acid

C9H20N2O3S — CID 170770396

IUPAC(2S)-4-(butylsulfonimidoyl)-2-(methylamino)butanoic acid
SMILES[H]N=S(=O)(CCCC)CC[C@H](NC)C(=O)O
InChIInChI=1S/C9H20N2O3S/c1-3-4-6-15(10,14)7-5-8(11-2)9(12)13/h8,10-11H,3-7H2,1-2H3,(H,12,13)/t8-,15?/m0/s1
InChIKeyAAZDXLABZKMXBN-CYQMCQFNSA-N
MW236.34 g/mol
LogP0.90
Rot. Bonds8

About (2S)-4-(butylsulfonimidoyl)-2-(methylamino)butanoic acid

(2S)-4-(butylsulfonimidoyl)-2-(methylamino)butanoic acid (PubChem CID 170770396) has the molecular formula C9H20N2O3S and a molecular weight of 236.34 g/mol. Its IUPAC name is (2S)-4-(butylsulfonimidoyl)-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-(butylsulfonimidoyl)-2-(methylamino)butanoic acid
PubChem CID170770396
Molecular FormulaC9H20N2O3S
Molecular Weight236.34 g/mol
Exact Mass236.12
IUPAC Name(2S)-4-(butylsulfonimidoyl)-2-(methylamino)butanoic acid
SMILES[H]N=S(=O)(CCCC)CC[C@H](NC)C(=O)O
InChIInChI=1S/C9H20N2O3S/c1-3-4-6-15(10,14)7-5-8(11-2)9(12)13/h8,10-11H,3-7H2,1-2H3,(H,12,13)/t8-,15?/m0/s1
InChIKeyAAZDXLABZKMXBN-CYQMCQFNSA-N
XLogP0.90
TPSA90.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(methylamino)pentanoic acid
CID 15677248
ethyl (2S)-2-amino-4-(butylsulfonimidoyl)butanoate
CID 170769855
(2S)-2-(butylsulfonylamino)pentanoic acid
CID 93252473
(2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane
CID 169240700
2-(methylamino)-4-pentoxybutanoic acid
CID 63034607
(2R)-2-(butylsulfonylamino)butanoic acid
CID 42255264
(2R)-3-butoxy-2-(methylamino)propanoic acid
CID 89283521
2-(methylamino)-4-[methyl(pentyl)amino]butanoic acid
CID 63029021
6-methyl-2-(methylamino)heptanoic acid
CID 91290146
3-ethylsulfonyl-2-(methylamino)propanoic acid
CID 83986201
[(5R)-5-carboxy-5-(methylamino)pentyl]-dipropyl-(3-sulfopropyl)azanium
CID 170444847
2-formamidopentanedioic acid;2-(methylamino)hexanoic acid
CID 142524099

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(butylsulfonimidoyl)-2-(methylamino)butanoic acid?
The IUPAC name of (2S)-4-(butylsulfonimidoyl)-2-(methylamino)butanoic acid (CID 170770396) is (2S)-4-(butylsulfonimidoyl)-2-(methylamino)butanoic acid.
What is the SMILES notation for (2S)-4-(butylsulfonimidoyl)-2-(methylamino)butanoic acid?
The canonical SMILES for (2S)-4-(butylsulfonimidoyl)-2-(methylamino)butanoic acid is [H]N=S(=O)(CCCC)CC[C@H](NC)C(=O)O.
What is the InChIKey of (2S)-4-(butylsulfonimidoyl)-2-(methylamino)butanoic acid?
The InChIKey is AAZDXLABZKMXBN-CYQMCQFNSA-N. The full InChI is InChI=1S/C9H20N2O3S/c1-3-4-6-15(10,14)7-5-8(11-2)9(12)13/h8,10-11H,3-7H2,1-2H3,(H,12,13)/t8-,15?/m0/s1.
What are the key properties of (2S)-4-(butylsulfonimidoyl)-2-(methylamino)butanoic acid?
(2S)-4-(butylsulfonimidoyl)-2-(methylamino)butanoic acid has a molecular weight of 236.34 g/mol, XLogP of 0.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(butylsulfonimidoyl)-2-(methylamino)butanoic acid is sourced from PubChem (CID 170770396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).