bis((2S)-4-aminobutane-1,2-diol);sulfuric acid

C8H24N2O8S — CID 71422701

IUPACbis((2S)-4-aminobutane-1,2-diol);sulfuric acid
SMILESNCC[C@H](O)CO.NCC[C@H](O)CO.O=S(=O)(O)O
InChIInChI=1S/2C4H11NO2.H2O4S/c2*5-2-1-4(7)3-6;1-5(2,3)4/h2*4,6-7H,1-3,5H2;(H2,1,2,3,4)/t2*4-;/m00./s1
InChIKeyOXOCSJTYAZUZSX-SCGRZTRASA-N
MW308.35 g/mol
LogP-3.28
Rot. Bonds6

About bis((2S)-4-aminobutane-1,2-diol);sulfuric acid

bis((2S)-4-aminobutane-1,2-diol);sulfuric acid (PubChem CID 71422701) has the molecular formula C8H24N2O8S and a molecular weight of 308.35 g/mol. Its IUPAC name is bis((2S)-4-aminobutane-1,2-diol);sulfuric acid.

Molecular Properties

Compound Namebis((2S)-4-aminobutane-1,2-diol);sulfuric acid
PubChem CID71422701
Molecular FormulaC8H24N2O8S
Molecular Weight308.35 g/mol
Exact Mass308.13
IUPAC Namebis((2S)-4-aminobutane-1,2-diol);sulfuric acid
SMILESNCC[C@H](O)CO.NCC[C@H](O)CO.O=S(=O)(O)O
InChIInChI=1S/2C4H11NO2.H2O4S/c2*5-2-1-4(7)3-6;1-5(2,3)4/h2*4,6-7H,1-3,5H2;(H2,1,2,3,4)/t2*4-;/m00./s1
InChIKeyOXOCSJTYAZUZSX-SCGRZTRASA-N
XLogP-3.28
TPSA207.56 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.35
LogP ≤ 5-3.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-Amino-2-hydroxybutyl) methyl sulfate;azane
CID 87089035
Bis(2,3-dihydroxypropylazanium);sulfate
CID 158543756
Bis(1-aminopropane-1,2,3-triol);sulfuric acid
CID 173047526
Bis(4-aminobutan-1-ol);sulfuric acid
CID 173320619
(4-Amino-2-hydroxybutyl) methyl sulfate
CID 87089036
4-(Ethylsulfamoylamino)-1-methoxybutan-2-ol
CID 103875951
1-Methoxy-4-(propylsulfamoylamino)butan-2-ol
CID 106245248
1-Methoxy-4-(methylsulfamoylamino)butan-2-ol
CID 106245394
CID 170887764
CID 170887764

Frequently Asked Questions

What is the IUPAC name of bis((2S)-4-aminobutane-1,2-diol);sulfuric acid?
The IUPAC name of bis((2S)-4-aminobutane-1,2-diol);sulfuric acid (CID 71422701) is bis((2S)-4-aminobutane-1,2-diol);sulfuric acid.
What is the SMILES notation for bis((2S)-4-aminobutane-1,2-diol);sulfuric acid?
The canonical SMILES for bis((2S)-4-aminobutane-1,2-diol);sulfuric acid is NCC[C@H](O)CO.NCC[C@H](O)CO.O=S(=O)(O)O.
What is the InChIKey of bis((2S)-4-aminobutane-1,2-diol);sulfuric acid?
The InChIKey is OXOCSJTYAZUZSX-SCGRZTRASA-N. The full InChI is InChI=1S/2C4H11NO2.H2O4S/c2*5-2-1-4(7)3-6;1-5(2,3)4/h2*4,6-7H,1-3,5H2;(H2,1,2,3,4)/t2*4-;/m00./s1.
What are the key properties of bis((2S)-4-aminobutane-1,2-diol);sulfuric acid?
bis((2S)-4-aminobutane-1,2-diol);sulfuric acid has a molecular weight of 308.35 g/mol, XLogP of -3.28, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-4-aminobutane-1,2-diol);sulfuric acid is sourced from PubChem (CID 71422701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).