2-phenylethenylsulfonyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

C17H17NO5S — CID 174554152

IUPAC2-phenylethenylsulfonyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)OS(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C17H17NO5S/c18-16(12-14-6-8-15(19)9-7-14)17(20)23-24(21,22)11-10-13-4-2-1-3-5-13/h1-11,16,19H,12,18H2/t16-/m0/s1
InChIKeyNVUIVXBBDWUSGG-INIZCTEOSA-N
MW347.39 g/mol
LogP1.81
Rot. Bonds6

About 2-phenylethenylsulfonyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

2-phenylethenylsulfonyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (PubChem CID 174554152) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-phenylethenylsulfonyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name2-phenylethenylsulfonyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
PubChem CID174554152
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name2-phenylethenylsulfonyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)OS(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C17H17NO5S/c18-16(12-14-6-8-15(19)9-7-14)17(20)23-24(21,22)11-10-13-4-2-1-3-5-13/h1-11,16,19H,12,18H2/t16-/m0/s1
InChIKeyNVUIVXBBDWUSGG-INIZCTEOSA-N
XLogP1.81
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

carbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 54129194
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
3-phenylprop-2-enoyl (2S)-2-amino-3-phenylpropanoate
CID 57073283
(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
(E,4R)-4-hydroxy-5-(4-hydroxyphenyl)-1-phenylpent-1-en-3-one
CID 163942767
bromo (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 56980612
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497

Frequently Asked Questions

What is the IUPAC name of 2-phenylethenylsulfonyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of 2-phenylethenylsulfonyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (CID 174554152) is 2-phenylethenylsulfonyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for 2-phenylethenylsulfonyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for 2-phenylethenylsulfonyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is N[C@@H](Cc1ccc(O)cc1)C(=O)OS(=O)(=O)C=Cc1ccccc1.
What is the InChIKey of 2-phenylethenylsulfonyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The InChIKey is NVUIVXBBDWUSGG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17NO5S/c18-16(12-14-6-8-15(19)9-7-14)17(20)23-24(21,22)11-10-13-4-2-1-3-5-13/h1-11,16,19H,12,18H2/t16-/m0/s1.
What are the key properties of 2-phenylethenylsulfonyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
2-phenylethenylsulfonyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate has a molecular weight of 347.39 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethenylsulfonyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 174554152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).