3-oxo-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]amino]propanoic acid

C12H15NO3S — CID 657144

IUPAC3-oxo-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]amino]propanoic acid
SMILESO=C(O)CC(=O)N[C@@H](CS)Cc1ccccc1
InChIInChI=1S/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1
InChIKeyREPVVNYZORKKPQ-SNVBAGLBSA-N
MW253.32 g/mol
LogP1.12
Rot. Bonds6

About 3-oxo-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]amino]propanoic acid

3-oxo-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]amino]propanoic acid (PubChem CID 657144) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-oxo-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]amino]propanoic acid
PubChem CID657144
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-oxo-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]amino]propanoic acid
SMILESO=C(O)CC(=O)N[C@@H](CS)Cc1ccccc1
InChIInChI=1S/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1
InChIKeyREPVVNYZORKKPQ-SNVBAGLBSA-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]amino]propanoic acid?
The IUPAC name of 3-oxo-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]amino]propanoic acid (CID 657144) is 3-oxo-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-oxo-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]amino]propanoic acid?
The canonical SMILES for 3-oxo-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]amino]propanoic acid is O=C(O)CC(=O)N[C@@H](CS)Cc1ccccc1.
What is the InChIKey of 3-oxo-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]amino]propanoic acid?
The InChIKey is REPVVNYZORKKPQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1.
What are the key properties of 3-oxo-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]amino]propanoic acid?
3-oxo-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]amino]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 3-oxo-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]amino]propanoic acid is sourced from PubChem (CID 657144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).