bis((1R,2S)-2-amino-1-phenylpropan-1-ol);sulfuric acid

C18H28N2O6S — CID 76966052

IUPACbis((1R,2S)-2-amino-1-phenylpropan-1-ol);sulfuric acid
SMILESC[C@H](N)[C@H](O)c1ccccc1.C[C@H](N)[C@H](O)c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/2C9H13NO.H2O4S/c2*1-7(10)9(11)8-5-3-2-4-6-8;1-5(2,3)4/h2*2-7,9,11H,10H2,1H3;(H2,1,2,3,4)/t2*7-,9-;/m00./s1
InChIKeyQSGAFDSLNHRMIQ-SMBKYJPPSA-N
MW400.50 g/mol
LogP1.48
Rot. Bonds4

About bis((1R,2S)-2-amino-1-phenylpropan-1-ol);sulfuric acid

bis((1R,2S)-2-amino-1-phenylpropan-1-ol);sulfuric acid (PubChem CID 76966052) has the molecular formula C18H28N2O6S and a molecular weight of 400.50 g/mol. Its IUPAC name is bis((1R,2S)-2-amino-1-phenylpropan-1-ol);sulfuric acid.

Molecular Properties

Compound Namebis((1R,2S)-2-amino-1-phenylpropan-1-ol);sulfuric acid
PubChem CID76966052
Molecular FormulaC18H28N2O6S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Namebis((1R,2S)-2-amino-1-phenylpropan-1-ol);sulfuric acid
SMILESC[C@H](N)[C@H](O)c1ccccc1.C[C@H](N)[C@H](O)c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/2C9H13NO.H2O4S/c2*1-7(10)9(11)8-5-3-2-4-6-8;1-5(2,3)4/h2*2-7,9,11H,10H2,1H3;(H2,1,2,3,4)/t2*7-,9-;/m00./s1
InChIKeyQSGAFDSLNHRMIQ-SMBKYJPPSA-N
XLogP1.48
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 51.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Phenylpropanolamine
CID 10297
Cathine
CID 441457
(1S,2R)-(+)-Norephedrine
CID 4786
Ephedrine Sulfate
CID 5359318
Phenylethanolamine
CID 1000
Phenylpropanolamine Hydrochloride
CID 62943
(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934
(-)-Norpseudoephedrine
CID 162265
Pseudoephedrine Sulfate
CID 9802673
Norpseudoephedrine, hydrochloride
CID 92920
Phenylpropanolamine hydrochloride, (+)-
CID 6433169
(1S,2R)-(+)-2-Amino-1,2-diphenylethanol
CID 719822

Frequently Asked Questions

What is the IUPAC name of bis((1R,2S)-2-amino-1-phenylpropan-1-ol);sulfuric acid?
The IUPAC name of bis((1R,2S)-2-amino-1-phenylpropan-1-ol);sulfuric acid (CID 76966052) is bis((1R,2S)-2-amino-1-phenylpropan-1-ol);sulfuric acid.
What is the SMILES notation for bis((1R,2S)-2-amino-1-phenylpropan-1-ol);sulfuric acid?
The canonical SMILES for bis((1R,2S)-2-amino-1-phenylpropan-1-ol);sulfuric acid is C[C@H](N)[C@H](O)c1ccccc1.C[C@H](N)[C@H](O)c1ccccc1.O=S(=O)(O)O.
What is the InChIKey of bis((1R,2S)-2-amino-1-phenylpropan-1-ol);sulfuric acid?
The InChIKey is QSGAFDSLNHRMIQ-SMBKYJPPSA-N. The full InChI is InChI=1S/2C9H13NO.H2O4S/c2*1-7(10)9(11)8-5-3-2-4-6-8;1-5(2,3)4/h2*2-7,9,11H,10H2,1H3;(H2,1,2,3,4)/t2*7-,9-;/m00./s1.
What are the key properties of bis((1R,2S)-2-amino-1-phenylpropan-1-ol);sulfuric acid?
bis((1R,2S)-2-amino-1-phenylpropan-1-ol);sulfuric acid has a molecular weight of 400.50 g/mol, XLogP of 1.48, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1R,2S)-2-amino-1-phenylpropan-1-ol);sulfuric acid is sourced from PubChem (CID 76966052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).