bis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid

C18H28N2O8S — CID 138397343

IUPACbis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid
SMILESNC(CO)C(O)c1ccccc1.NC(CO)C(O)c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/2C9H13NO2.H2O4S/c2*10-8(6-11)9(12)7-4-2-1-3-5-7;1-5(2,3)4/h2*1-5,8-9,11-12H,6,10H2;(H2,1,2,3,4)
InChIKeyAZRSQZZERQKEJQ-UHFFFAOYSA-N
MW432.50 g/mol
LogP-0.57
Rot. Bonds6

About bis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid

bis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid (PubChem CID 138397343) has the molecular formula C18H28N2O8S and a molecular weight of 432.50 g/mol. Its IUPAC name is bis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid.

Molecular Properties

Compound Namebis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid
PubChem CID138397343
Molecular FormulaC18H28N2O8S
Molecular Weight432.50 g/mol
Exact Mass432.16
IUPAC Namebis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid
SMILESNC(CO)C(O)c1ccccc1.NC(CO)C(O)c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/2C9H13NO2.H2O4S/c2*10-8(6-11)9(12)7-4-2-1-3-5-7;1-5(2,3)4/h2*1-5,8-9,11-12H,6,10H2;(H2,1,2,3,4)
InChIKeyAZRSQZZERQKEJQ-UHFFFAOYSA-N
XLogP-0.57
TPSA207.56 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 5-0.57
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

(1R,2S)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol
CID 12936087
2-methylsulfonyl-1-phenylpropane-1,3-diol
CID 102550536
phenylmethanediamine;sulfuric acid
CID 173298028
2-amino-4-methylhex-4-enoic acid;(1S,2S)-2-amino-1-phenylpropane-1,3-diol
CID 70268415
(1S,2S)-2-amino-1-phenylbutan-1-ol
CID 36689126
2-amino-1-phenylpropane-1,3-diol;benzoic acid;diphenoxyphosphane
CID 175198173
1,2-diphenylethane-1,2-diol;methanesulfonic acid
CID 57363902
2,4-diamino-1-phenylbutan-1-ol
CID 83936523
bis((1,3-dihydroxy-1-phenylpropan-2-yl)azanium);sulfate
CID 56844048
1-[4-(2-amino-1,3-dihydroxypropyl)phenyl]ethanone
CID 23570467
(2R,3S)-2-amino-3-bromo-3-phenylpropan-1-ol
CID 10988050
2-amino-1,4-diphenylbutan-1-ol
CID 10847700

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid?
The IUPAC name of bis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid (CID 138397343) is bis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid.
What is the SMILES notation for bis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid?
The canonical SMILES for bis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid is NC(CO)C(O)c1ccccc1.NC(CO)C(O)c1ccccc1.O=S(=O)(O)O.
What is the InChIKey of bis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid?
The InChIKey is AZRSQZZERQKEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13NO2.H2O4S/c2*10-8(6-11)9(12)7-4-2-1-3-5-7;1-5(2,3)4/h2*1-5,8-9,11-12H,6,10H2;(H2,1,2,3,4).
What are the key properties of bis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid?
bis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid has a molecular weight of 432.50 g/mol, XLogP of -0.57, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid is sourced from PubChem (CID 138397343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).