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

C9H11NO2S — CID 152609798

IUPAC3-amino-2-phenyl-2-sulfanylpropanoic acid
SMILESNCC(S)(C(=O)O)c1ccccc1
InChIInChI=1S/C9H11NO2S/c10-6-9(13,8(11)12)7-4-2-1-3-5-7/h1-5,13H,6,10H2,(H,11,12)
InChIKeyYZGVJPUEDBMJRG-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.86
Rot. Bonds3

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

3-amino-2-phenyl-2-sulfanylpropanoic acid (PubChem CID 152609798) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-amino-2-phenyl-2-sulfanylpropanoic acid.

Molecular Properties

Compound Name3-amino-2-phenyl-2-sulfanylpropanoic acid
PubChem CID152609798
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name3-amino-2-phenyl-2-sulfanylpropanoic acid
SMILESNCC(S)(C(=O)O)c1ccccc1
InChIInChI=1S/C9H11NO2S/c10-6-9(13,8(11)12)7-4-2-1-3-5-7/h1-5,13H,6,10H2,(H,11,12)
InChIKeyYZGVJPUEDBMJRG-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

2-(4-phenylphenyl)-2-sulfanylbutanoic acid
CID 87170699
2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-phenylpropanoic acid
CID 106489364
2-amino-2-phenyl-3-sulfanylpropanoic acid
CID 22619315
(2R)-2-amino-2-(aminomethyl)-3-phenylpropanoic acid
CID 91046027
2-(aminomethyl)-4,4-difluoro-2-phenylbutanoic acid
CID 106489296
2,2-diphenylpropane-1,3-diamine
CID 22150718
2-(4-hydroxyphenyl)-2-sulfanylbutanoic acid
CID 87184437
(2S)-2,5-diamino-2-phenylpentanoic acid
CID 7141907
4-amino-2,3-dimethyl-2-phenylbutanoic acid
CID 143150739
benzyl 2,3-diamino-2-phenylpropanoate
CID 57017654
2-(aminomethyl)-3-(5-methyl-3-pyridinyl)-2-phenylpropanoic acid
CID 106489320
2,5-diamino-2-phenylpentanoic acid;dihydrochloride
CID 17389596

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-phenyl-2-sulfanylpropanoic acid?
The IUPAC name of 3-amino-2-phenyl-2-sulfanylpropanoic acid (CID 152609798) is 3-amino-2-phenyl-2-sulfanylpropanoic acid.
What is the SMILES notation for 3-amino-2-phenyl-2-sulfanylpropanoic acid?
The canonical SMILES for 3-amino-2-phenyl-2-sulfanylpropanoic acid is NCC(S)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-amino-2-phenyl-2-sulfanylpropanoic acid?
The InChIKey is YZGVJPUEDBMJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c10-6-9(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 3-amino-2-phenyl-2-sulfanylpropanoic acid?
3-amino-2-phenyl-2-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 3-amino-2-phenyl-2-sulfanylpropanoic acid is sourced from PubChem (CID 152609798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).