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

C9H15N3O4 — CID 177217802

IUPAC(2S)-2-amino-4-[[(3R)-4-oxopyrrolidine-3-carbonyl]amino]butanoic acid
SMILESN[C@@H](CCNC(=O)[C@@H]1CNCC1=O)C(=O)O
InChIInChI=1S/C9H15N3O4/c10-6(9(15)16)1-2-12-8(14)5-3-11-4-7(5)13/h5-6,11H,1-4,10H2,(H,12,14)(H,15,16)/t5-,6+/m1/s1
InChIKeyCFUFLWUXIAYTME-RITPCOANSA-N
MW229.24 g/mol
LogP-2.31
Rot. Bonds5

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

(2S)-2-amino-4-[[(3R)-4-oxopyrrolidine-3-carbonyl]amino]butanoic acid (PubChem CID 177217802) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(3R)-4-oxopyrrolidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(3R)-4-oxopyrrolidine-3-carbonyl]amino]butanoic acid
PubChem CID177217802
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name(2S)-2-amino-4-[[(3R)-4-oxopyrrolidine-3-carbonyl]amino]butanoic acid
SMILESN[C@@H](CCNC(=O)[C@@H]1CNCC1=O)C(=O)O
InChIInChI=1S/C9H15N3O4/c10-6(9(15)16)1-2-12-8(14)5-3-11-4-7(5)13/h5-6,11H,1-4,10H2,(H,12,14)(H,15,16)/t5-,6+/m1/s1
InChIKeyCFUFLWUXIAYTME-RITPCOANSA-N
XLogP-2.31
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-2.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(3R)-4-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(3R)-4-oxopyrrolidine-3-carbonyl]amino]butanoic acid (CID 177217802) is (2S)-2-amino-4-[[(3R)-4-oxopyrrolidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[(3R)-4-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(3R)-4-oxopyrrolidine-3-carbonyl]amino]butanoic acid is N[C@@H](CCNC(=O)[C@@H]1CNCC1=O)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[(3R)-4-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
The InChIKey is CFUFLWUXIAYTME-RITPCOANSA-N. The full InChI is InChI=1S/C9H15N3O4/c10-6(9(15)16)1-2-12-8(14)5-3-11-4-7(5)13/h5-6,11H,1-4,10H2,(H,12,14)(H,15,16)/t5-,6+/m1/s1.
What are the key properties of (2S)-2-amino-4-[[(3R)-4-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
(2S)-2-amino-4-[[(3R)-4-oxopyrrolidine-3-carbonyl]amino]butanoic acid has a molecular weight of 229.24 g/mol, XLogP of -2.31, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(3R)-4-oxopyrrolidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 177217802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).