2-(3-methylbutyl)-3-sulfobutanedioic acid

C9H16O7S — CID 57004035

IUPAC2-(3-methylbutyl)-3-sulfobutanedioic acid
SMILESCC(C)CCC(C(=O)O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H16O7S/c1-5(2)3-4-6(8(10)11)7(9(12)13)17(14,15)16/h5-7H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyNVBIKTWLPILDAH-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.46
Rot. Bonds7

About 2-(3-methylbutyl)-3-sulfobutanedioic acid

2-(3-methylbutyl)-3-sulfobutanedioic acid (PubChem CID 57004035) has the molecular formula C9H16O7S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-(3-methylbutyl)-3-sulfobutanedioic acid.

Molecular Properties

Compound Name2-(3-methylbutyl)-3-sulfobutanedioic acid
PubChem CID57004035
Molecular FormulaC9H16O7S
Molecular Weight268.29 g/mol
Exact Mass268.06
IUPAC Name2-(3-methylbutyl)-3-sulfobutanedioic acid
SMILESCC(C)CCC(C(=O)O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H16O7S/c1-5(2)3-4-6(8(10)11)7(9(12)13)17(14,15)16/h5-7H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyNVBIKTWLPILDAH-UHFFFAOYSA-N
XLogP0.46
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.46
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

potassium;2-hexadecyl-3-sulfobutanedioic acid;hydride
CID 175203485
2-ethyl-3-(3-methylbutyl)butanedioic acid
CID 174966498
tris(2,3-disulfobutanedioic acid);zinc
CID 155678413
azane;2,3-disulfobutanedioic acid
CID 88831180
magnesium;2,3-disulfobutanedioic acid;hydride
CID 175074366
3-methyl-2-(4-methylpentylsulfonyl)butanoic acid
CID 105354640
3-(2,2-dimethylpropoxycarbonyl)-6-methyl-2-(3-methylbutyl)heptanoic acid
CID 151822493
bis(2,2-dimethylpropyl) 2,3-bis(3-methylbutyl)butanedioate
CID 22241845
2,2-bis(5-methyl-2-propylhexyl)-3-sulfobutanedioic acid
CID 177306923
(2S,3S)-2-amino-3-hydroxy-6-methylheptanoic acid
CID 154251758
(2R)-2-amino-5-methylhexanoic acid
CID 40537121
2,3-bis(3-methylbutyl)decanedioic acid
CID 174750706

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-3-sulfobutanedioic acid?
The IUPAC name of 2-(3-methylbutyl)-3-sulfobutanedioic acid (CID 57004035) is 2-(3-methylbutyl)-3-sulfobutanedioic acid.
What is the SMILES notation for 2-(3-methylbutyl)-3-sulfobutanedioic acid?
The canonical SMILES for 2-(3-methylbutyl)-3-sulfobutanedioic acid is CC(C)CCC(C(=O)O)C(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-(3-methylbutyl)-3-sulfobutanedioic acid?
The InChIKey is NVBIKTWLPILDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O7S/c1-5(2)3-4-6(8(10)11)7(9(12)13)17(14,15)16/h5-7H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15,16).
What are the key properties of 2-(3-methylbutyl)-3-sulfobutanedioic acid?
2-(3-methylbutyl)-3-sulfobutanedioic acid has a molecular weight of 268.29 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-3-sulfobutanedioic acid is sourced from PubChem (CID 57004035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).