3-amino-4-[3-methylbutyl(2-sulfoethyl)amino]-4-oxobutanoic acid

C11H22N2O6S — CID 138640856

IUPAC3-amino-4-[3-methylbutyl(2-sulfoethyl)amino]-4-oxobutanoic acid
SMILESCC(C)CCN(CCS(=O)(=O)O)C(=O)C(N)CC(=O)O
InChIInChI=1S/C11H22N2O6S/c1-8(2)3-4-13(5-6-20(17,18)19)11(16)9(12)7-10(14)15/h8-9H,3-7,12H2,1-2H3,(H,14,15)(H,17,18,19)
InChIKeyVGNMWDSXHCDNFL-UHFFFAOYSA-N
MW310.37 g/mol
LogP-0.45
Rot. Bonds9

About 3-amino-4-[3-methylbutyl(2-sulfoethyl)amino]-4-oxobutanoic acid

3-amino-4-[3-methylbutyl(2-sulfoethyl)amino]-4-oxobutanoic acid (PubChem CID 138640856) has the molecular formula C11H22N2O6S and a molecular weight of 310.37 g/mol. Its IUPAC name is 3-amino-4-[3-methylbutyl(2-sulfoethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[3-methylbutyl(2-sulfoethyl)amino]-4-oxobutanoic acid
PubChem CID138640856
Molecular FormulaC11H22N2O6S
Molecular Weight310.37 g/mol
Exact Mass310.12
IUPAC Name3-amino-4-[3-methylbutyl(2-sulfoethyl)amino]-4-oxobutanoic acid
SMILESCC(C)CCN(CCS(=O)(=O)O)C(=O)C(N)CC(=O)O
InChIInChI=1S/C11H22N2O6S/c1-8(2)3-4-13(5-6-20(17,18)19)11(16)9(12)7-10(14)15/h8-9H,3-7,12H2,1-2H3,(H,14,15)(H,17,18,19)
InChIKeyVGNMWDSXHCDNFL-UHFFFAOYSA-N
XLogP-0.45
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-methylbutyl(2-sulfoethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[3-methylbutyl(2-sulfoethyl)amino]-4-oxobutanoic acid (CID 138640856) is 3-amino-4-[3-methylbutyl(2-sulfoethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[3-methylbutyl(2-sulfoethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[3-methylbutyl(2-sulfoethyl)amino]-4-oxobutanoic acid is CC(C)CCN(CCS(=O)(=O)O)C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[3-methylbutyl(2-sulfoethyl)amino]-4-oxobutanoic acid?
The InChIKey is VGNMWDSXHCDNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O6S/c1-8(2)3-4-13(5-6-20(17,18)19)11(16)9(12)7-10(14)15/h8-9H,3-7,12H2,1-2H3,(H,14,15)(H,17,18,19).
What are the key properties of 3-amino-4-[3-methylbutyl(2-sulfoethyl)amino]-4-oxobutanoic acid?
3-amino-4-[3-methylbutyl(2-sulfoethyl)amino]-4-oxobutanoic acid has a molecular weight of 310.37 g/mol, XLogP of -0.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-methylbutyl(2-sulfoethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 138640856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).