bis(benzyl (3R)-3-aminobutanoate);sulfuric acid

C22H32N2O8S — CID 127256440

IUPACbis(benzyl (3R)-3-aminobutanoate);sulfuric acid
SMILESC[C@@H](N)CC(=O)OCc1ccccc1.C[C@@H](N)CC(=O)OCc1ccccc1.O=S(=O)(O)O
InChIInChI=1S/2C11H15NO2.H2O4S/c2*1-9(12)7-11(13)14-8-10-5-3-2-4-6-10;1-5(2,3)4/h2*2-6,9H,7-8,12H2,1H3;(H2,1,2,3,4)/t2*9-;/m11./s1
InChIKeyFOCKITAOEWCSSI-GRDVFPNISA-N
MW484.57 g/mol
LogP2.28
Rot. Bonds8

About bis(benzyl (3R)-3-aminobutanoate);sulfuric acid

bis(benzyl (3R)-3-aminobutanoate);sulfuric acid (PubChem CID 127256440) has the molecular formula C22H32N2O8S and a molecular weight of 484.57 g/mol. Its IUPAC name is bis(benzyl (3R)-3-aminobutanoate);sulfuric acid.

Molecular Properties

Compound Namebis(benzyl (3R)-3-aminobutanoate);sulfuric acid
PubChem CID127256440
Molecular FormulaC22H32N2O8S
Molecular Weight484.57 g/mol
Exact Mass484.19
IUPAC Namebis(benzyl (3R)-3-aminobutanoate);sulfuric acid
SMILESC[C@@H](N)CC(=O)OCc1ccccc1.C[C@@H](N)CC(=O)OCc1ccccc1.O=S(=O)(O)O
InChIInChI=1S/2C11H15NO2.H2O4S/c2*1-9(12)7-11(13)14-8-10-5-3-2-4-6-10;1-5(2,3)4/h2*2-6,9H,7-8,12H2,1H3;(H2,1,2,3,4)/t2*9-;/m11./s1
InChIKeyFOCKITAOEWCSSI-GRDVFPNISA-N
XLogP2.28
TPSA179.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
1-amino-2-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid
CID 150331821
benzyl (3S)-3-aminopentanoate
CID 89472657
λ2-plumbane;bis((2S)-1-phenylpropan-2-amine);sulfuric acid
CID 173242520
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl (2S)-2-aminopropanoate
CID 726858
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
benzyl (4S)-4-amino-6-methyl-5-oxoheptanoate
CID 126547548
benzyl (3S)-3-hydroxypentanoate
CID 131888436

Frequently Asked Questions

What is the IUPAC name of bis(benzyl (3R)-3-aminobutanoate);sulfuric acid?
The IUPAC name of bis(benzyl (3R)-3-aminobutanoate);sulfuric acid (CID 127256440) is bis(benzyl (3R)-3-aminobutanoate);sulfuric acid.
What is the SMILES notation for bis(benzyl (3R)-3-aminobutanoate);sulfuric acid?
The canonical SMILES for bis(benzyl (3R)-3-aminobutanoate);sulfuric acid is C[C@@H](N)CC(=O)OCc1ccccc1.C[C@@H](N)CC(=O)OCc1ccccc1.O=S(=O)(O)O.
What is the InChIKey of bis(benzyl (3R)-3-aminobutanoate);sulfuric acid?
The InChIKey is FOCKITAOEWCSSI-GRDVFPNISA-N. The full InChI is InChI=1S/2C11H15NO2.H2O4S/c2*1-9(12)7-11(13)14-8-10-5-3-2-4-6-10;1-5(2,3)4/h2*2-6,9H,7-8,12H2,1H3;(H2,1,2,3,4)/t2*9-;/m11./s1.
What are the key properties of bis(benzyl (3R)-3-aminobutanoate);sulfuric acid?
bis(benzyl (3R)-3-aminobutanoate);sulfuric acid has a molecular weight of 484.57 g/mol, XLogP of 2.28, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl (3R)-3-aminobutanoate);sulfuric acid is sourced from PubChem (CID 127256440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).