(2S)-2-amino-3-(2-phenylsulfanylethylsulfanyl)propanoic acid

C11H15NO2S2 — CID 107773078

IUPAC(2S)-2-amino-3-(2-phenylsulfanylethylsulfanyl)propanoic acid
SMILESN[C@H](CSCCSc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO2S2/c12-10(11(13)14)8-15-6-7-16-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)/t10-/m1/s1
InChIKeyIDYDUZUVFSQUEW-SNVBAGLBSA-N
MW257.38 g/mol
LogP1.92
Rot. Bonds7

About (2S)-2-amino-3-(2-phenylsulfanylethylsulfanyl)propanoic acid

(2S)-2-amino-3-(2-phenylsulfanylethylsulfanyl)propanoic acid (PubChem CID 107773078) has the molecular formula C11H15NO2S2 and a molecular weight of 257.38 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-phenylsulfanylethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-phenylsulfanylethylsulfanyl)propanoic acid
PubChem CID107773078
Molecular FormulaC11H15NO2S2
Molecular Weight257.38 g/mol
Exact Mass257.05
IUPAC Name(2S)-2-amino-3-(2-phenylsulfanylethylsulfanyl)propanoic acid
SMILESN[C@H](CSCCSc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO2S2/c12-10(11(13)14)8-15-6-7-16-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)/t10-/m1/s1
InChIKeyIDYDUZUVFSQUEW-SNVBAGLBSA-N
XLogP1.92
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756
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2-(2-phenylsulfanylethylsulfanyl)acetic acid
CID 61031331
2-amino-4-phenylsulfanylbutanamide
CID 63033398
2-amino-3-(4-phenylbutylsulfanyl)propanoic acid
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(2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid
CID 61142275
(2S)-2-amino-3-[2-(2-chlorophenoxy)ethylsulfanyl]propanoic acid
CID 93031277
(2R)-2-amino-3-(3-triphenylsilylpropylsulfanyl)propanoic acid
CID 25120940
4-(2-phenylsulfanylethylsulfanyl)butan-2-amine
CID 79222065
2-amino-3-(4-triphenylsilylbutylsulfanyl)propanoic acid
CID 91502795
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CID 91484655

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-phenylsulfanylethylsulfanyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2-phenylsulfanylethylsulfanyl)propanoic acid (CID 107773078) is (2S)-2-amino-3-(2-phenylsulfanylethylsulfanyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2-phenylsulfanylethylsulfanyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2-phenylsulfanylethylsulfanyl)propanoic acid is N[C@H](CSCCSc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2-phenylsulfanylethylsulfanyl)propanoic acid?
The InChIKey is IDYDUZUVFSQUEW-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H15NO2S2/c12-10(11(13)14)8-15-6-7-16-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)/t10-/m1/s1.
What are the key properties of (2S)-2-amino-3-(2-phenylsulfanylethylsulfanyl)propanoic acid?
(2S)-2-amino-3-(2-phenylsulfanylethylsulfanyl)propanoic acid has a molecular weight of 257.38 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-phenylsulfanylethylsulfanyl)propanoic acid is sourced from PubChem (CID 107773078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).