(2S)-2-amino-4-ethyl-2-methylhexanoic acid;benzenesulfonic acid

C15H25NO5S — CID 86608884

IUPAC(2S)-2-amino-4-ethyl-2-methylhexanoic acid;benzenesulfonic acid
SMILESCCC(CC)C[C@](C)(N)C(=O)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C9H19NO2.C6H6O3S/c1-4-7(5-2)6-9(3,10)8(11)12;7-10(8,9)6-4-2-1-3-5-6/h7H,4-6,10H2,1-3H3,(H,11,12);1-5H,(H,7,8,9)/t9-;/m0./s1
InChIKeySPEZBTAGRNYHKS-FVGYRXGTSA-N
MW331.43 g/mol
LogP2.55
Rot. Bonds6

About (2S)-2-amino-4-ethyl-2-methylhexanoic acid;benzenesulfonic acid

(2S)-2-amino-4-ethyl-2-methylhexanoic acid;benzenesulfonic acid (PubChem CID 86608884) has the molecular formula C15H25NO5S and a molecular weight of 331.43 g/mol. Its IUPAC name is (2S)-2-amino-4-ethyl-2-methylhexanoic acid;benzenesulfonic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-ethyl-2-methylhexanoic acid;benzenesulfonic acid
PubChem CID86608884
Molecular FormulaC15H25NO5S
Molecular Weight331.43 g/mol
Exact Mass331.15
IUPAC Name(2S)-2-amino-4-ethyl-2-methylhexanoic acid;benzenesulfonic acid
SMILESCCC(CC)C[C@](C)(N)C(=O)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C9H19NO2.C6H6O3S/c1-4-7(5-2)6-9(3,10)8(11)12;7-10(8,9)6-4-2-1-3-5-6/h7H,4-6,10H2,1-3H3,(H,11,12);1-5H,(H,7,8,9)/t9-;/m0./s1
InChIKeySPEZBTAGRNYHKS-FVGYRXGTSA-N
XLogP2.55
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-ethyl-2-methylhexanoic acid;hydrochloride
CID 175042752
benzenesulfonic acid;benzoic acid;butane-1,2-diol
CID 90416599
benzenesulfonic acid;propanoic acid
CID 6713682
benzenesulfonic acid;benzoic acid;heptane-3,5-diol
CID 90416494
2-amino-4-ethyl-7-(2-fluorophenyl)-2-methylheptanoic acid
CID 150762260
benzenesulfonic acid;mercury(1+);hydrate
CID 21150893
benzenesulfonic acid
CID 87196622
2-amino-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 150251165
2-amino-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid
CID 150246943
benzenesulfonic acid;2-propylpropane-1,3-diol
CID 88719829
2-aminobutanedioic acid;benzenesulfonic acid
CID 87122496
potassium benzenesulfonic acid
CID 19930600

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-ethyl-2-methylhexanoic acid;benzenesulfonic acid?
The IUPAC name of (2S)-2-amino-4-ethyl-2-methylhexanoic acid;benzenesulfonic acid (CID 86608884) is (2S)-2-amino-4-ethyl-2-methylhexanoic acid;benzenesulfonic acid.
What is the SMILES notation for (2S)-2-amino-4-ethyl-2-methylhexanoic acid;benzenesulfonic acid?
The canonical SMILES for (2S)-2-amino-4-ethyl-2-methylhexanoic acid;benzenesulfonic acid is CCC(CC)C[C@](C)(N)C(=O)O.O=S(=O)(O)c1ccccc1.
What is the InChIKey of (2S)-2-amino-4-ethyl-2-methylhexanoic acid;benzenesulfonic acid?
The InChIKey is SPEZBTAGRNYHKS-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H19NO2.C6H6O3S/c1-4-7(5-2)6-9(3,10)8(11)12;7-10(8,9)6-4-2-1-3-5-6/h7H,4-6,10H2,1-3H3,(H,11,12);1-5H,(H,7,8,9)/t9-;/m0./s1.
What are the key properties of (2S)-2-amino-4-ethyl-2-methylhexanoic acid;benzenesulfonic acid?
(2S)-2-amino-4-ethyl-2-methylhexanoic acid;benzenesulfonic acid has a molecular weight of 331.43 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-ethyl-2-methylhexanoic acid;benzenesulfonic acid is sourced from PubChem (CID 86608884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).