2-anilino-3-sulfanylpropanoic acid

C18H22N2O4S2 — CID 87519071

IUPAC2-anilino-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)Nc1ccccc1.O=C(O)C(CS)Nc1ccccc1
InChIInChI=1S/2C9H11NO2S/c2*11-9(12)8(6-13)10-7-4-2-1-3-5-7/h2*1-5,8,10,13H,6H2,(H,11,12)
InChIKeyGMWDMRIKIDMCBR-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.96
Rot. Bonds8

About 2-anilino-3-sulfanylpropanoic acid

2-anilino-3-sulfanylpropanoic acid (PubChem CID 87519071) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-anilino-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-anilino-3-sulfanylpropanoic acid
PubChem CID87519071
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name2-anilino-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)Nc1ccccc1.O=C(O)C(CS)Nc1ccccc1
InChIInChI=1S/2C9H11NO2S/c2*11-9(12)8(6-13)10-7-4-2-1-3-5-7/h2*1-5,8,10,13H,6H2,(H,11,12)
InChIKeyGMWDMRIKIDMCBR-UHFFFAOYSA-N
XLogP2.96
TPSA98.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 52.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide
CID 71352258
2-anilino-3-sulfanylpropanoic acid;sulfuric acid;hydrochloride
CID 175420223
(2R)-2-anilino-3-hydroxypropanoic acid
CID 68662369
(2S)-2-anilino-5-hydroxy-4-oxopentanoic acid
CID 71062761
2-anilino-4-oxobutanoic acid
CID 154361840
(2S)-2-anilinopentanoic acid
CID 22847649
2-anilino-4,4-dinitrobutanoic acid
CID 143450894
(2S)-5-amino-2-anilino-5-oxopentanoic acid
CID 54197392
2-(benzhydrylamino)-3-sulfanylpropanoic acid
CID 139416147
(2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 69079493
2-anilino-3-phenylmethoxypropanoic acid
CID 154530203
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361

Frequently Asked Questions

What is the IUPAC name of 2-anilino-3-sulfanylpropanoic acid?
The IUPAC name of 2-anilino-3-sulfanylpropanoic acid (CID 87519071) is 2-anilino-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-anilino-3-sulfanylpropanoic acid?
The canonical SMILES for 2-anilino-3-sulfanylpropanoic acid is O=C(O)C(CS)Nc1ccccc1.O=C(O)C(CS)Nc1ccccc1.
What is the InChIKey of 2-anilino-3-sulfanylpropanoic acid?
The InChIKey is GMWDMRIKIDMCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11NO2S/c2*11-9(12)8(6-13)10-7-4-2-1-3-5-7/h2*1-5,8,10,13H,6H2,(H,11,12).
What are the key properties of 2-anilino-3-sulfanylpropanoic acid?
2-anilino-3-sulfanylpropanoic acid has a molecular weight of 394.52 g/mol, XLogP of 2.96, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-3-sulfanylpropanoic acid is sourced from PubChem (CID 87519071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).