2-amino-3-methylbutanoic acid;benzenesulfonic acid

C11H17NO5S — CID 162223719

IUPAC2-amino-3-methylbutanoic acid;benzenesulfonic acid
SMILESCC(C)C(N)C(=O)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C5H11NO2/c7-10(8,9)6-4-2-1-3-5-6;1-3(2)4(6)5(7)8/h1-5H,(H,7,8,9);3-4H,6H2,1-2H3,(H,7,8)
InChIKeyZULXVKVUOUETRZ-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.99
Rot. Bonds3

About 2-amino-3-methylbutanoic acid;benzenesulfonic acid

2-amino-3-methylbutanoic acid;benzenesulfonic acid (PubChem CID 162223719) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-amino-3-methylbutanoic acid;benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-3-methylbutanoic acid;benzenesulfonic acid
PubChem CID162223719
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name2-amino-3-methylbutanoic acid;benzenesulfonic acid
SMILESCC(C)C(N)C(=O)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C5H11NO2/c7-10(8,9)6-4-2-1-3-5-6;1-3(2)4(6)5(7)8/h1-5H,(H,7,8,9);3-4H,6H2,1-2H3,(H,7,8)
InChIKeyZULXVKVUOUETRZ-UHFFFAOYSA-N
XLogP0.99
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.99
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

(2S)-2-amino-3-methylbutanoic acid;benzene;sulfuryl dichloride
CID 158924541
(2S)-2-amino-3-methylbutanoic acid;2-hydroxy-2-phenylacetic acid
CID 67781255
benzenesulfonic acid
CID 87196622
silver 2-amino-3-methylbutanoic acid
CID 19021116
(2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane
CID 159269253
2-aminobutanedioic acid;benzenesulfonic acid
CID 87122496
potassium benzenesulfonic acid
CID 19930600
benzenesulfonic acid;silane
CID 175365915
benzenesulfonic acid;manganese
CID 87184776
(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
(2S)-2-amino-3-methylbutanoic acid;phenylhydrazine
CID 70169116
acetic acid;benzenesulfonic acid;methanesulfonic acid
CID 23154555

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylbutanoic acid;benzenesulfonic acid?
The IUPAC name of 2-amino-3-methylbutanoic acid;benzenesulfonic acid (CID 162223719) is 2-amino-3-methylbutanoic acid;benzenesulfonic acid.
What is the SMILES notation for 2-amino-3-methylbutanoic acid;benzenesulfonic acid?
The canonical SMILES for 2-amino-3-methylbutanoic acid;benzenesulfonic acid is CC(C)C(N)C(=O)O.O=S(=O)(O)c1ccccc1.
What is the InChIKey of 2-amino-3-methylbutanoic acid;benzenesulfonic acid?
The InChIKey is ZULXVKVUOUETRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S.C5H11NO2/c7-10(8,9)6-4-2-1-3-5-6;1-3(2)4(6)5(7)8/h1-5H,(H,7,8,9);3-4H,6H2,1-2H3,(H,7,8).
What are the key properties of 2-amino-3-methylbutanoic acid;benzenesulfonic acid?
2-amino-3-methylbutanoic acid;benzenesulfonic acid has a molecular weight of 275.33 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylbutanoic acid;benzenesulfonic acid is sourced from PubChem (CID 162223719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).