2-phenyl-2-[(4-sulfinopyrrolidine-2-carbonyl)amino]acetic acid

C13H16N2O5S — CID 170243861

IUPAC2-phenyl-2-[(4-sulfinopyrrolidine-2-carbonyl)amino]acetic acid
SMILESO=C(NC(C(=O)O)c1ccccc1)C1CC(S(=O)O)CN1
InChIInChI=1S/C13H16N2O5S/c16-12(10-6-9(7-14-10)21(19)20)15-11(13(17)18)8-4-2-1-3-5-8/h1-5,9-11,14H,6-7H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyMOPVOXRBOYXZLZ-UHFFFAOYSA-N
MW312.35 g/mol
LogP-0.12
Rot. Bonds5

About 2-phenyl-2-[(4-sulfinopyrrolidine-2-carbonyl)amino]acetic acid

2-phenyl-2-[(4-sulfinopyrrolidine-2-carbonyl)amino]acetic acid (PubChem CID 170243861) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-phenyl-2-[(4-sulfinopyrrolidine-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-phenyl-2-[(4-sulfinopyrrolidine-2-carbonyl)amino]acetic acid
PubChem CID170243861
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name2-phenyl-2-[(4-sulfinopyrrolidine-2-carbonyl)amino]acetic acid
SMILESO=C(NC(C(=O)O)c1ccccc1)C1CC(S(=O)O)CN1
InChIInChI=1S/C13H16N2O5S/c16-12(10-6-9(7-14-10)21(19)20)15-11(13(17)18)8-4-2-1-3-5-8/h1-5,9-11,14H,6-7H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyMOPVOXRBOYXZLZ-UHFFFAOYSA-N
XLogP-0.12
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[(4-sulfinopyrrolidine-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-phenyl-2-[(4-sulfinopyrrolidine-2-carbonyl)amino]acetic acid (CID 170243861) is 2-phenyl-2-[(4-sulfinopyrrolidine-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-phenyl-2-[(4-sulfinopyrrolidine-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-phenyl-2-[(4-sulfinopyrrolidine-2-carbonyl)amino]acetic acid is O=C(NC(C(=O)O)c1ccccc1)C1CC(S(=O)O)CN1.
What is the InChIKey of 2-phenyl-2-[(4-sulfinopyrrolidine-2-carbonyl)amino]acetic acid?
The InChIKey is MOPVOXRBOYXZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c16-12(10-6-9(7-14-10)21(19)20)15-11(13(17)18)8-4-2-1-3-5-8/h1-5,9-11,14H,6-7H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-phenyl-2-[(4-sulfinopyrrolidine-2-carbonyl)amino]acetic acid?
2-phenyl-2-[(4-sulfinopyrrolidine-2-carbonyl)amino]acetic acid has a molecular weight of 312.35 g/mol, XLogP of -0.12, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[(4-sulfinopyrrolidine-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 170243861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).