(2R)-2-[[(2S)-3-oxopyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

C8H12N2O4S — CID 169445176

IUPAC(2R)-2-[[(2S)-3-oxopyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
SMILESO=C1CCN[C@@H]1C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C8H12N2O4S/c11-5-1-2-9-6(5)7(12)10-4(3-15)8(13)14/h4,6,9,15H,1-3H2,(H,10,12)(H,13,14)/t4-,6-/m0/s1
InChIKeyPVNAIPPDNKDJLU-NJGYIYPDSA-N
MW232.26 g/mol
LogP-1.58
Rot. Bonds4

About (2R)-2-[[(2S)-3-oxopyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-3-oxopyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (PubChem CID 169445176) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is (2R)-2-[[(2S)-3-oxopyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-3-oxopyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
PubChem CID169445176
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name(2R)-2-[[(2S)-3-oxopyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
SMILESO=C1CCN[C@@H]1C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C8H12N2O4S/c11-5-1-2-9-6(5)7(12)10-4(3-15)8(13)14/h4,6,9,15H,1-3H2,(H,10,12)(H,13,14)/t4-,6-/m0/s1
InChIKeyPVNAIPPDNKDJLU-NJGYIYPDSA-N
XLogP-1.58
TPSA95.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-1.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (2R)-2-[[(2S)-3-oxopyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-3-oxopyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (CID 169445176) is (2R)-2-[[(2S)-3-oxopyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-3-oxopyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-3-oxopyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is O=C1CCN[C@@H]1C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-3-oxopyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is PVNAIPPDNKDJLU-NJGYIYPDSA-N. The full InChI is InChI=1S/C8H12N2O4S/c11-5-1-2-9-6(5)7(12)10-4(3-15)8(13)14/h4,6,9,15H,1-3H2,(H,10,12)(H,13,14)/t4-,6-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-3-oxopyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[(2S)-3-oxopyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 232.26 g/mol, XLogP of -1.58, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-3-oxopyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 169445176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).