2-amino-3-[1-(4-sulfanylphenyl)ethylideneamino]propanoic acid

C11H14N2O2S — CID 137082129

IUPAC2-amino-3-[1-(4-sulfanylphenyl)ethylideneamino]propanoic acid
SMILESC/C(=N\CC(N)C(=O)O)c1ccc(S)cc1
InChIInChI=1S/C11H14N2O2S/c1-7(13-6-10(12)11(14)15)8-2-4-9(16)5-3-8/h2-5,10,16H,6,12H2,1H3,(H,14,15)/b13-7+
InChIKeyPFSWNBKOMBNVMT-NTUHNPAUSA-N
MW238.31 g/mol
LogP1.20
Rot. Bonds4

About 2-amino-3-[1-(4-sulfanylphenyl)ethylideneamino]propanoic acid

2-amino-3-[1-(4-sulfanylphenyl)ethylideneamino]propanoic acid (PubChem CID 137082129) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-amino-3-[1-(4-sulfanylphenyl)ethylideneamino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-(4-sulfanylphenyl)ethylideneamino]propanoic acid
PubChem CID137082129
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name2-amino-3-[1-(4-sulfanylphenyl)ethylideneamino]propanoic acid
SMILESC/C(=N\CC(N)C(=O)O)c1ccc(S)cc1
InChIInChI=1S/C11H14N2O2S/c1-7(13-6-10(12)11(14)15)8-2-4-9(16)5-3-8/h2-5,10,16H,6,12H2,1H3,(H,14,15)/b13-7+
InChIKeyPFSWNBKOMBNVMT-NTUHNPAUSA-N
XLogP1.20
TPSA75.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-sulfanylphenyl)phenyl]ethanone
CID 12851397
(2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid
CID 102494901
(2S)-2-amino-3-(4-benzoylphenyl)propanoic acid;hydrochloride
CID 156593693
(2S)-2-amino-3-nitrosopropanoic acid
CID 150110998
(2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid
CID 5289207
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-3-(6-acetyl-3-pyridinyl)-2-aminopropanoic acid
CID 170110433
(2S)-2-amino-3-phenylpropanoic acid;benzene-1,4-dicarboxamide
CID 161287727
acetic acid;4-methylbenzenethiol
CID 70542625
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(4-sulfanylphenyl)ethylideneamino]propanoic acid?
The IUPAC name of 2-amino-3-[1-(4-sulfanylphenyl)ethylideneamino]propanoic acid (CID 137082129) is 2-amino-3-[1-(4-sulfanylphenyl)ethylideneamino]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-(4-sulfanylphenyl)ethylideneamino]propanoic acid?
The canonical SMILES for 2-amino-3-[1-(4-sulfanylphenyl)ethylideneamino]propanoic acid is C/C(=N\CC(N)C(=O)O)c1ccc(S)cc1.
What is the InChIKey of 2-amino-3-[1-(4-sulfanylphenyl)ethylideneamino]propanoic acid?
The InChIKey is PFSWNBKOMBNVMT-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-7(13-6-10(12)11(14)15)8-2-4-9(16)5-3-8/h2-5,10,16H,6,12H2,1H3,(H,14,15)/b13-7+.
What are the key properties of 2-amino-3-[1-(4-sulfanylphenyl)ethylideneamino]propanoic acid?
2-amino-3-[1-(4-sulfanylphenyl)ethylideneamino]propanoic acid has a molecular weight of 238.31 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(4-sulfanylphenyl)ethylideneamino]propanoic acid is sourced from PubChem (CID 137082129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).