(2S)-3-phenyl-2-(3-sulfanylpropanoylamino)propanoic acid

C12H15NO3S — CID 13036944

IUPAC(2S)-3-phenyl-2-(3-sulfanylpropanoylamino)propanoic acid
SMILESO=C(CCS)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3S/c14-11(6-7-17)13-10(12(15)16)8-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyXGAOFGPISXHGSA-JTQLQIEISA-N
MW253.32 g/mol
LogP1.12
Rot. Bonds6

About (2S)-3-phenyl-2-(3-sulfanylpropanoylamino)propanoic acid

(2S)-3-phenyl-2-(3-sulfanylpropanoylamino)propanoic acid (PubChem CID 13036944) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (2S)-3-phenyl-2-(3-sulfanylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-(3-sulfanylpropanoylamino)propanoic acid
PubChem CID13036944
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(2S)-3-phenyl-2-(3-sulfanylpropanoylamino)propanoic acid
SMILESO=C(CCS)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3S/c14-11(6-7-17)13-10(12(15)16)8-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyXGAOFGPISXHGSA-JTQLQIEISA-N
XLogP1.12
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-3-phenyl-2-(3-sulfanylpropanoylamino)propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-(3-sulfanylpropanoylamino)propanoic acid (CID 13036944) is (2S)-3-phenyl-2-(3-sulfanylpropanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-(3-sulfanylpropanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-(3-sulfanylpropanoylamino)propanoic acid is O=C(CCS)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-phenyl-2-(3-sulfanylpropanoylamino)propanoic acid?
The InChIKey is XGAOFGPISXHGSA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO3S/c14-11(6-7-17)13-10(12(15)16)8-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-(3-sulfanylpropanoylamino)propanoic acid?
(2S)-3-phenyl-2-(3-sulfanylpropanoylamino)propanoic acid has a molecular weight of 253.32 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-(3-sulfanylpropanoylamino)propanoic acid is sourced from PubChem (CID 13036944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).