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

C12H15NO3S — CID 7059511

IUPAC2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@H](CS)Cc1ccccc1
InChIInChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m0/s1
InChIKeyLJJKNPQAGWVLDQ-JTQLQIEISA-N
MW253.32 g/mol
LogP0.98
Rot. Bonds6

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

2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetic acid (PubChem CID 7059511) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetic acid
PubChem CID7059511
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@H](CS)Cc1ccccc1
InChIInChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m0/s1
InChIKeyLJJKNPQAGWVLDQ-JTQLQIEISA-N
XLogP0.98
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 ≤ 50.98
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 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetic acid (CID 7059511) is 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetic acid is O=C(O)CNC(=O)[C@H](CS)Cc1ccccc1.
What is the InChIKey of 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetic acid?
The InChIKey is LJJKNPQAGWVLDQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m0/s1.
What are the key properties of 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetic acid?
2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetic acid has a molecular weight of 253.32 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 7059511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).