2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid

C19H17NO5S — CID 51049475

IUPAC2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid
SMILESNC(Cc1ccc(OS(=O)(=O)c2cccc3ccccc23)cc1)C(=O)O
InChIInChI=1S/C19H17NO5S/c20-17(19(21)22)12-13-8-10-15(11-9-13)25-26(23,24)18-7-3-5-14-4-1-2-6-16(14)18/h1-11,17H,12,20H2,(H,21,22)
InChIKeyXLORGUWSSAQWLO-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.56
Rot. Bonds6

About 2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid

2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid (PubChem CID 51049475) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is 2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid
PubChem CID51049475
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid
SMILESNC(Cc1ccc(OS(=O)(=O)c2cccc3ccccc23)cc1)C(=O)O
InChIInChI=1S/C19H17NO5S/c20-17(19(21)22)12-13-8-10-15(11-9-13)25-26(23,24)18-7-3-5-14-4-1-2-6-16(14)18/h1-11,17H,12,20H2,(H,21,22)
InChIKeyXLORGUWSSAQWLO-UHFFFAOYSA-N
XLogP2.56
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[4-(2-hydroxy-3-methylphenyl)sulfonyloxyphenyl]propanoic acid
CID 87790450
(2S)-2-amino-3-phenylpropanoic acid;naphthalene-1-sulfonamide
CID 122516263
disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride
CID 174818763
2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid
CID 130202342
4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid
CID 142649275
[4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate
CID 88693060
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine
CID 174666785
(2S)-2-amino-3-[4-(1-oxidoaziridin-1-ium-1-yl)sulfonyloxyphenyl]propanoic acid
CID 163973017
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid (CID 51049475) is 2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid is NC(Cc1ccc(OS(=O)(=O)c2cccc3ccccc23)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid?
The InChIKey is XLORGUWSSAQWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S/c20-17(19(21)22)12-13-8-10-15(11-9-13)25-26(23,24)18-7-3-5-14-4-1-2-6-16(14)18/h1-11,17H,12,20H2,(H,21,22).
What are the key properties of 2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid?
2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid has a molecular weight of 371.41 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid is sourced from PubChem (CID 51049475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).