(3R,4S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-4-methylpyrrolidine-2,5-dione

C11H18N2O3 — CID 59681923

IUPAC(3R,4S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-4-methylpyrrolidine-2,5-dione
SMILESCC[C@@H](C)[C@H](N)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C
InChIInChI=1S/C11H18N2O3/c1-4-5(2)8(12)9(14)7-6(3)10(15)13-11(7)16/h5-8H,4,12H2,1-3H3,(H,13,15,16)/t5-,6+,7-,8+/m1/s1
InChIKeyVAUCERVMKAYNKM-CWKFCGSDSA-N
MW226.28 g/mol
LogP-0.16
Rot. Bonds4

About (3R,4S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-4-methylpyrrolidine-2,5-dione

(3R,4S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-4-methylpyrrolidine-2,5-dione (PubChem CID 59681923) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is (3R,4S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-4-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R,4S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-4-methylpyrrolidine-2,5-dione
PubChem CID59681923
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name(3R,4S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-4-methylpyrrolidine-2,5-dione
SMILESCC[C@@H](C)[C@H](N)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C
InChIInChI=1S/C11H18N2O3/c1-4-5(2)8(12)9(14)7-6(3)10(15)13-11(7)16/h5-8H,4,12H2,1-3H3,(H,13,15,16)/t5-,6+,7-,8+/m1/s1
InChIKeyVAUCERVMKAYNKM-CWKFCGSDSA-N
XLogP-0.16
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-4-methylpyrrolidine-2,5-dione?
The IUPAC name of (3R,4S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-4-methylpyrrolidine-2,5-dione (CID 59681923) is (3R,4S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-4-methylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R,4S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-4-methylpyrrolidine-2,5-dione?
The canonical SMILES for (3R,4S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-4-methylpyrrolidine-2,5-dione is CC[C@@H](C)[C@H](N)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C.
What is the InChIKey of (3R,4S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-4-methylpyrrolidine-2,5-dione?
The InChIKey is VAUCERVMKAYNKM-CWKFCGSDSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-5(2)8(12)9(14)7-6(3)10(15)13-11(7)16/h5-8H,4,12H2,1-3H3,(H,13,15,16)/t5-,6+,7-,8+/m1/s1.
What are the key properties of (3R,4S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-4-methylpyrrolidine-2,5-dione?
(3R,4S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-4-methylpyrrolidine-2,5-dione has a molecular weight of 226.28 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-4-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 59681923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).