2-amino-2-(2-hydroxy-3-methylsulfanylphenyl)acetic acid

C9H11NO3S — CID 77128813

IUPAC2-amino-2-(2-hydroxy-3-methylsulfanylphenyl)acetic acid
SMILESCSc1cccc(C(N)C(=O)O)c1O
InChIInChI=1S/C9H11NO3S/c1-14-6-4-2-3-5(8(6)11)7(10)9(12)13/h2-4,7,11H,10H2,1H3,(H,12,13)
InChIKeyZZLGEWBEDJXLQA-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.20
Rot. Bonds3

About 2-amino-2-(2-hydroxy-3-methylsulfanylphenyl)acetic acid

2-amino-2-(2-hydroxy-3-methylsulfanylphenyl)acetic acid (PubChem CID 77128813) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-amino-2-(2-hydroxy-3-methylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(2-hydroxy-3-methylsulfanylphenyl)acetic acid
PubChem CID77128813
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name2-amino-2-(2-hydroxy-3-methylsulfanylphenyl)acetic acid
SMILESCSc1cccc(C(N)C(=O)O)c1O
InChIInChI=1S/C9H11NO3S/c1-14-6-4-2-3-5(8(6)11)7(10)9(12)13/h2-4,7,11H,10H2,1H3,(H,12,13)
InChIKeyZZLGEWBEDJXLQA-UHFFFAOYSA-N
XLogP1.20
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-2-(2-methylsulfanylphenyl)acetic acid
CID 130742230
2-[(1R)-1-aminoethyl]-6-methylsulfanylphenol
CID 55263820
(2S)-2-amino-2-(2-hydroxy-3-iodophenyl)acetic acid
CID 66513231
2-amino-2-(2-methylsulfanyl-3-methylsulfonylphenyl)acetic acid
CID 117440393
2-amino-2-(3-chloro-2-fluorophenyl)acetic acid;hydrochloride
CID 175479963
2-amino-2-(2-amino-3-methylphenyl)acetic acid
CID 55282841
2-amino-2-(5-chloro-2-methylsulfanylphenyl)acetic acid
CID 84695213
2-[2,3-bis(methylsulfanyl)phenyl]-2-hydroxyacetic acid
CID 117362892
2-amino-2-(3-fluoro-2-methoxyphenyl)acetic acid;hydrobromide
CID 117449300
sodium;2-amino-2-(2-fluorophenyl)acetic acid;hydride
CID 173282392
2-amino-2-(2-chloro-3-methylphenyl)acetic acid;hydrochloride
CID 138109176
2-amino-2-(2-methoxy-3-methylphenyl)acetic acid
CID 82400552

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2-hydroxy-3-methylsulfanylphenyl)acetic acid?
The IUPAC name of 2-amino-2-(2-hydroxy-3-methylsulfanylphenyl)acetic acid (CID 77128813) is 2-amino-2-(2-hydroxy-3-methylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-amino-2-(2-hydroxy-3-methylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-amino-2-(2-hydroxy-3-methylsulfanylphenyl)acetic acid is CSc1cccc(C(N)C(=O)O)c1O.
What is the InChIKey of 2-amino-2-(2-hydroxy-3-methylsulfanylphenyl)acetic acid?
The InChIKey is ZZLGEWBEDJXLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-14-6-4-2-3-5(8(6)11)7(10)9(12)13/h2-4,7,11H,10H2,1H3,(H,12,13).
What are the key properties of 2-amino-2-(2-hydroxy-3-methylsulfanylphenyl)acetic acid?
2-amino-2-(2-hydroxy-3-methylsulfanylphenyl)acetic acid has a molecular weight of 213.26 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-hydroxy-3-methylsulfanylphenyl)acetic acid is sourced from PubChem (CID 77128813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).