2-amino-3-(4-hydroxyphenyl)propanoic acid;bis(tetrabutylazanium);sulfate

C41H83N3O7S — CID 175185916

IUPAC2-amino-3-(4-hydroxyphenyl)propanoic acid;bis(tetrabutylazanium);sulfate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.NC(Cc1ccc(O)cc1)C(=O)O.O=S(=O)([O-])[O-]
InChIInChI=1S/2C16H36N.C9H11NO3.H2O4S/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-5(2,3)4/h2*5-16H2,1-4H3;1-4,8,11H,5,10H2,(H,12,13);(H2,1,2,3,4)/q2*+1;;/p-2
InChIKeySKMGAPIQPBCCHJ-UHFFFAOYSA-L
MW762.20 g/mol
LogP9.02
Rot. Bonds27

About 2-amino-3-(4-hydroxyphenyl)propanoic acid;bis(tetrabutylazanium);sulfate

2-amino-3-(4-hydroxyphenyl)propanoic acid;bis(tetrabutylazanium);sulfate (PubChem CID 175185916) has the molecular formula C41H83N3O7S and a molecular weight of 762.20 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxyphenyl)propanoic acid;bis(tetrabutylazanium);sulfate.

Molecular Properties

Compound Name2-amino-3-(4-hydroxyphenyl)propanoic acid;bis(tetrabutylazanium);sulfate
PubChem CID175185916
Molecular FormulaC41H83N3O7S
Molecular Weight762.20 g/mol
Exact Mass761.60
IUPAC Name2-amino-3-(4-hydroxyphenyl)propanoic acid;bis(tetrabutylazanium);sulfate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.NC(Cc1ccc(O)cc1)C(=O)O.O=S(=O)([O-])[O-]
InChIInChI=1S/2C16H36N.C9H11NO3.H2O4S/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-5(2,3)4/h2*5-16H2,1-4H3;1-4,8,11H,5,10H2,(H,12,13);(H2,1,2,3,4)/q2*+1;;/p-2
InChIKeySKMGAPIQPBCCHJ-UHFFFAOYSA-L
XLogP9.02
TPSA163.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.20
LogP ≤ 59.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
2-amino-3-(4-hydroxyphenyl)propanoic acid;benzene;pentanamide
CID 174626271
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride
CID 175411627
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
L-Tyrosine (disodium)
CID 66602062
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoic acid;bis(tetrabutylazanium);sulfate?
The IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoic acid;bis(tetrabutylazanium);sulfate (CID 175185916) is 2-amino-3-(4-hydroxyphenyl)propanoic acid;bis(tetrabutylazanium);sulfate.
What is the SMILES notation for 2-amino-3-(4-hydroxyphenyl)propanoic acid;bis(tetrabutylazanium);sulfate?
The canonical SMILES for 2-amino-3-(4-hydroxyphenyl)propanoic acid;bis(tetrabutylazanium);sulfate is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.NC(Cc1ccc(O)cc1)C(=O)O.O=S(=O)([O-])[O-].
What is the InChIKey of 2-amino-3-(4-hydroxyphenyl)propanoic acid;bis(tetrabutylazanium);sulfate?
The InChIKey is SKMGAPIQPBCCHJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H36N.C9H11NO3.H2O4S/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-5(2,3)4/h2*5-16H2,1-4H3;1-4,8,11H,5,10H2,(H,12,13);(H2,1,2,3,4)/q2*+1;;/p-2.
What are the key properties of 2-amino-3-(4-hydroxyphenyl)propanoic acid;bis(tetrabutylazanium);sulfate?
2-amino-3-(4-hydroxyphenyl)propanoic acid;bis(tetrabutylazanium);sulfate has a molecular weight of 762.20 g/mol, XLogP of 9.02, 27 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxyphenyl)propanoic acid;bis(tetrabutylazanium);sulfate is sourced from PubChem (CID 175185916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).