2-[benzyl(3-sulfanylpropanoyl)amino]acetic acid

C12H15NO3S — CID 20532761

IUPAC2-[benzyl(3-sulfanylpropanoyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)C(=O)CCS
InChIInChI=1S/C12H15NO3S/c14-11(6-7-17)13(9-12(15)16)8-10-4-2-1-3-5-10/h1-5,17H,6-9H2,(H,15,16)
InChIKeyJRXCONHHLZDOQF-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.42
Rot. Bonds6

About 2-[benzyl(3-sulfanylpropanoyl)amino]acetic acid

2-[benzyl(3-sulfanylpropanoyl)amino]acetic acid (PubChem CID 20532761) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-[benzyl(3-sulfanylpropanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl(3-sulfanylpropanoyl)amino]acetic acid
PubChem CID20532761
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-[benzyl(3-sulfanylpropanoyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)C(=O)CCS
InChIInChI=1S/C12H15NO3S/c14-11(6-7-17)13(9-12(15)16)8-10-4-2-1-3-5-10/h1-5,17H,6-9H2,(H,15,16)
InChIKeyJRXCONHHLZDOQF-UHFFFAOYSA-N
XLogP1.42
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
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 2-[benzyl(3-sulfanylpropanoyl)amino]acetic acid?
The IUPAC name of 2-[benzyl(3-sulfanylpropanoyl)amino]acetic acid (CID 20532761) is 2-[benzyl(3-sulfanylpropanoyl)amino]acetic acid.
What is the SMILES notation for 2-[benzyl(3-sulfanylpropanoyl)amino]acetic acid?
The canonical SMILES for 2-[benzyl(3-sulfanylpropanoyl)amino]acetic acid is O=C(O)CN(Cc1ccccc1)C(=O)CCS.
What is the InChIKey of 2-[benzyl(3-sulfanylpropanoyl)amino]acetic acid?
The InChIKey is JRXCONHHLZDOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-11(6-7-17)13(9-12(15)16)8-10-4-2-1-3-5-10/h1-5,17H,6-9H2,(H,15,16).
What are the key properties of 2-[benzyl(3-sulfanylpropanoyl)amino]acetic acid?
2-[benzyl(3-sulfanylpropanoyl)amino]acetic acid has a molecular weight of 253.32 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(3-sulfanylpropanoyl)amino]acetic acid is sourced from PubChem (CID 20532761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).