2-(4-amino-3-sulfanylphenyl)propanoic acid

C9H11NO2S — CID 12894510

IUPAC2-(4-amino-3-sulfanylphenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(N)c(S)c1
InChIInChI=1S/C9H11NO2S/c1-5(9(11)12)6-2-3-7(10)8(13)4-6/h2-5,13H,10H2,1H3,(H,11,12)
InChIKeyAHMBUHZBUCSKTI-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.75
Rot. Bonds2

About 2-(4-amino-3-sulfanylphenyl)propanoic acid

2-(4-amino-3-sulfanylphenyl)propanoic acid (PubChem CID 12894510) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-(4-amino-3-sulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-amino-3-sulfanylphenyl)propanoic acid
PubChem CID12894510
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name2-(4-amino-3-sulfanylphenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(N)c(S)c1
InChIInChI=1S/C9H11NO2S/c1-5(9(11)12)6-2-3-7(10)8(13)4-6/h2-5,13H,10H2,1H3,(H,11,12)
InChIKeyAHMBUHZBUCSKTI-UHFFFAOYSA-N
XLogP1.75
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-amino-3-nitrophenyl)propanoic acid
CID 95732360
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-(3,4-dihydroxyphenyl)propanoic acid
CID 20848968
2-[3-(2,5-diaminophenyl)phenyl]propanoic acid
CID 70164461
2-[(4-amino-3-sulfanylphenyl)methyl]butanoic acid
CID 116998456
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
2-phthalazin-6-ylpropanoic acid
CID 117290775
2-(3-chloro-4-propan-2-ylphenyl)propanoic acid
CID 84791168
2-(3-propan-2-yloxyphenyl)propanoic acid
CID 67024169
2-[3-(difluoromethyl)phenyl]propanoic acid
CID 84669259
(2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid
CID 141071561
methyl 2-[(4-amino-3-sulfanylphenyl)methyl]-3-methylbutanoate
CID 116998464

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-sulfanylphenyl)propanoic acid?
The IUPAC name of 2-(4-amino-3-sulfanylphenyl)propanoic acid (CID 12894510) is 2-(4-amino-3-sulfanylphenyl)propanoic acid.
What is the SMILES notation for 2-(4-amino-3-sulfanylphenyl)propanoic acid?
The canonical SMILES for 2-(4-amino-3-sulfanylphenyl)propanoic acid is CC(C(=O)O)c1ccc(N)c(S)c1.
What is the InChIKey of 2-(4-amino-3-sulfanylphenyl)propanoic acid?
The InChIKey is AHMBUHZBUCSKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-5(9(11)12)6-2-3-7(10)8(13)4-6/h2-5,13H,10H2,1H3,(H,11,12).
What are the key properties of 2-(4-amino-3-sulfanylphenyl)propanoic acid?
2-(4-amino-3-sulfanylphenyl)propanoic acid has a molecular weight of 197.26 g/mol, XLogP of 1.75, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-sulfanylphenyl)propanoic acid is sourced from PubChem (CID 12894510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).