(3S)-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid

C9H12N2O5 — CID 173316807

IUPAC(3S)-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C9H12N2O5/c12-4-5(3-8(14)15)10-9(16)6-1-2-7(13)11-6/h4-6H,1-3H2,(H,10,16)(H,11,13)(H,14,15)/t5-,6-/m0/s1
InChIKeyYHPVWFLWTRARNU-WDSKDSINSA-N
MW228.20 g/mol
LogP-1.58
Rot. Bonds5

About (3S)-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid

(3S)-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 173316807) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is (3S)-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID173316807
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name(3S)-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C9H12N2O5/c12-4-5(3-8(14)15)10-9(16)6-1-2-7(13)11-6/h4-6H,1-3H2,(H,10,16)(H,11,13)(H,14,15)/t5-,6-/m0/s1
InChIKeyYHPVWFLWTRARNU-WDSKDSINSA-N
XLogP-1.58
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of (3S)-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid (CID 173316807) is (3S)-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid is O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of (3S)-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is YHPVWFLWTRARNU-WDSKDSINSA-N. The full InChI is InChI=1S/C9H12N2O5/c12-4-5(3-8(14)15)10-9(16)6-1-2-7(13)11-6/h4-6H,1-3H2,(H,10,16)(H,11,13)(H,14,15)/t5-,6-/m0/s1.
What are the key properties of (3S)-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid?
(3S)-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 228.20 g/mol, XLogP of -1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 173316807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).