(2S)-2-amino-2-(4-sulfophenyl)acetic acid

C8H9NO5S — CID 46885569

IUPAC(2S)-2-amino-2-(4-sulfophenyl)acetic acid
SMILESN[C@H](C(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H9NO5S/c9-7(8(10)11)5-1-3-6(4-2-5)15(12,13)14/h1-4,7H,9H2,(H,10,11)(H,12,13,14)/t7-/m0/s1
InChIKeyGSPOKKKCXNAFAB-ZETCQYMHSA-N
MW231.23 g/mol
LogP0.02
Rot. Bonds3

About (2S)-2-amino-2-(4-sulfophenyl)acetic acid

(2S)-2-amino-2-(4-sulfophenyl)acetic acid (PubChem CID 46885569) has the molecular formula C8H9NO5S and a molecular weight of 231.23 g/mol. Its IUPAC name is (2S)-2-amino-2-(4-sulfophenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(4-sulfophenyl)acetic acid
PubChem CID46885569
Molecular FormulaC8H9NO5S
Molecular Weight231.23 g/mol
Exact Mass231.02
IUPAC Name(2S)-2-amino-2-(4-sulfophenyl)acetic acid
SMILESN[C@H](C(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H9NO5S/c9-7(8(10)11)5-1-3-6(4-2-5)15(12,13)14/h1-4,7H,9H2,(H,10,11)(H,12,13,14)/t7-/m0/s1
InChIKeyGSPOKKKCXNAFAB-ZETCQYMHSA-N
XLogP0.02
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-2-(4-hydroxyphenyl)acetic acid;4-methylbenzenesulfonic acid
CID 44624198
CID 172809734
CID 172809734
2-amino-2-[4-(diethylsulfamoyl)phenyl]acetic acid
CID 5179933
2-amino-2-phenylacetic acid;benzene
CID 18446848
(2R)-2-amino-2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)acetic acid
CID 71309299
2-amino-3-methylbutanoic acid;benzenesulfonic acid
CID 162223719
2-amino-2-(4-iodophenyl)acetic acid;hydrochloride
CID 67151724
sodium;(2S)-2-amino-2-phenylacetic acid;carbanide
CID 175955614
2-amino-2-phenylacetic acid;carbamic acid
CID 159174170
2-amino-2-[4-(aminomethyl)phenyl]acetic acid
CID 21252767
5-[(S)-amino(carboxy)methyl]pyridine-2-carboxylic acid
CID 130679702
4-[2-sulfanyl-2-(4-sulfophenyl)ethanethioyl]benzoic acid
CID 71737434

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(4-sulfophenyl)acetic acid?
The IUPAC name of (2S)-2-amino-2-(4-sulfophenyl)acetic acid (CID 46885569) is (2S)-2-amino-2-(4-sulfophenyl)acetic acid.
What is the SMILES notation for (2S)-2-amino-2-(4-sulfophenyl)acetic acid?
The canonical SMILES for (2S)-2-amino-2-(4-sulfophenyl)acetic acid is N[C@H](C(=O)O)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-2-(4-sulfophenyl)acetic acid?
The InChIKey is GSPOKKKCXNAFAB-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H9NO5S/c9-7(8(10)11)5-1-3-6(4-2-5)15(12,13)14/h1-4,7H,9H2,(H,10,11)(H,12,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-2-(4-sulfophenyl)acetic acid?
(2S)-2-amino-2-(4-sulfophenyl)acetic acid has a molecular weight of 231.23 g/mol, XLogP of 0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(4-sulfophenyl)acetic acid is sourced from PubChem (CID 46885569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).