2-amino-2-phenyl-3-sulfanylpropanoic acid

C9H11NO2S — CID 22619315

IUPAC2-amino-2-phenyl-3-sulfanylpropanoic acid
SMILESNC(CS)(C(=O)O)c1ccccc1
InChIInChI=1S/C9H11NO2S/c10-9(6-13,8(11)12)7-4-2-1-3-5-7/h1-5,13H,6,10H2,(H,11,12)
InChIKeyMCXLRWIRNLPGBF-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.86
Rot. Bonds3

About 2-amino-2-phenyl-3-sulfanylpropanoic acid

2-amino-2-phenyl-3-sulfanylpropanoic acid (PubChem CID 22619315) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-amino-2-phenyl-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-2-phenyl-3-sulfanylpropanoic acid
PubChem CID22619315
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name2-amino-2-phenyl-3-sulfanylpropanoic acid
SMILESNC(CS)(C(=O)O)c1ccccc1
InChIInChI=1S/C9H11NO2S/c10-9(6-13,8(11)12)7-4-2-1-3-5-7/h1-5,13H,6,10H2,(H,11,12)
InChIKeyMCXLRWIRNLPGBF-UHFFFAOYSA-N
XLogP0.86
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,5-diamino-2-phenylpentanoic acid
CID 7141907
2,5-diamino-2-phenylpentanoic acid;dihydrochloride
CID 17389596
2-amino-2-phenylnonanoic acid;hydrochloride
CID 11208398
4-amino-4-phenylhexan-3-one
CID 67459117
2-amino-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoic acid
CID 79326681
3-amino-2-phenyl-2-sulfanylpropanoic acid
CID 152609798
2-amino-3-pentan-2-yloxy-2-phenylpropanoic acid
CID 102983991
5-amino-2,2-difluoro-5-hydroxy-5-phenylpentanoic acid
CID 70349078
2-amino-3-[2-methoxyethyl(propan-2-yl)amino]-2-phenylpropanoic acid
CID 82960250
ethyl 2,3-diamino-2-phenylpropanoate
CID 174452427
(2R)-2-amino-2-(4-fluorophenyl)-3-hydroxypropanoic acid
CID 130618697
(2R)-2-amino-2-(4-methylphenyl)butanoic acid
CID 7046915

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-phenyl-3-sulfanylpropanoic acid?
The IUPAC name of 2-amino-2-phenyl-3-sulfanylpropanoic acid (CID 22619315) is 2-amino-2-phenyl-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-2-phenyl-3-sulfanylpropanoic acid?
The canonical SMILES for 2-amino-2-phenyl-3-sulfanylpropanoic acid is NC(CS)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-amino-2-phenyl-3-sulfanylpropanoic acid?
The InChIKey is MCXLRWIRNLPGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c10-9(6-13,8(11)12)7-4-2-1-3-5-7/h1-5,13H,6,10H2,(H,11,12).
What are the key properties of 2-amino-2-phenyl-3-sulfanylpropanoic acid?
2-amino-2-phenyl-3-sulfanylpropanoic acid has a molecular weight of 197.26 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-phenyl-3-sulfanylpropanoic acid is sourced from PubChem (CID 22619315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).