(2S)-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid

C11H15NO3S2 — CID 90645550

IUPAC(2S)-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C(CS)Cc1ccsc1)C(=O)O
InChIInChI=1S/C11H15NO3S2/c1-7(11(14)15)12-10(13)9(5-16)4-8-2-3-17-6-8/h2-3,6-7,9,16H,4-5H2,1H3,(H,12,13)(H,14,15)/t7-,9?/m0/s1
InChIKeyIDAODEAROOVHFR-JAVCKPHESA-N
MW273.38 g/mol
LogP1.43
Rot. Bonds6

About (2S)-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid

(2S)-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid (PubChem CID 90645550) has the molecular formula C11H15NO3S2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (2S)-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid
PubChem CID90645550
Molecular FormulaC11H15NO3S2
Molecular Weight273.38 g/mol
Exact Mass273.05
IUPAC Name(2S)-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C(CS)Cc1ccsc1)C(=O)O
InChIInChI=1S/C11H15NO3S2/c1-7(11(14)15)12-10(13)9(5-16)4-8-2-3-17-6-8/h2-3,6-7,9,16H,4-5H2,1H3,(H,12,13)(H,14,15)/t7-,9?/m0/s1
InChIKeyIDAODEAROOVHFR-JAVCKPHESA-N
XLogP1.43
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid (CID 90645550) is (2S)-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid is C[C@H](NC(=O)C(CS)Cc1ccsc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid?
The InChIKey is IDAODEAROOVHFR-JAVCKPHESA-N. The full InChI is InChI=1S/C11H15NO3S2/c1-7(11(14)15)12-10(13)9(5-16)4-8-2-3-17-6-8/h2-3,6-7,9,16H,4-5H2,1H3,(H,12,13)(H,14,15)/t7-,9?/m0/s1.
What are the key properties of (2S)-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid?
(2S)-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid has a molecular weight of 273.38 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 90645550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).