(2R)-3-[[(3S)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid

C17H22N2O4 — CID 124690681

IUPAC(2R)-3-[[(3S)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid
SMILESCc1ccc(N2CC[C@@H](C(=O)NC[C@@H](C)C(=O)O)C2=O)cc1C
InChIInChI=1S/C17H22N2O4/c1-10-4-5-13(8-11(10)2)19-7-6-14(16(19)21)15(20)18-9-12(3)17(22)23/h4-5,8,12,14H,6-7,9H2,1-3H3,(H,18,20)(H,22,23)/t12-,14+/m1/s1
InChIKeyMWKZKMZSGXOQCG-OCCSQVGLSA-N
MW318.37 g/mol
LogP1.49
Rot. Bonds5

About (2R)-3-[[(3S)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid

(2R)-3-[[(3S)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 124690681) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2R)-3-[[(3S)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[(3S)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid
PubChem CID124690681
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(2R)-3-[[(3S)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid
SMILESCc1ccc(N2CC[C@@H](C(=O)NC[C@@H](C)C(=O)O)C2=O)cc1C
InChIInChI=1S/C17H22N2O4/c1-10-4-5-13(8-11(10)2)19-7-6-14(16(19)21)15(20)18-9-12(3)17(22)23/h4-5,8,12,14H,6-7,9H2,1-3H3,(H,18,20)(H,22,23)/t12-,14+/m1/s1
InChIKeyMWKZKMZSGXOQCG-OCCSQVGLSA-N
XLogP1.49
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2R)-3-[[(3S)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[[(3S)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid (CID 124690681) is (2R)-3-[[(3S)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[[(3S)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[[(3S)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid is Cc1ccc(N2CC[C@@H](C(=O)NC[C@@H](C)C(=O)O)C2=O)cc1C.
What is the InChIKey of (2R)-3-[[(3S)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is MWKZKMZSGXOQCG-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-10-4-5-13(8-11(10)2)19-7-6-14(16(19)21)15(20)18-9-12(3)17(22)23/h4-5,8,12,14H,6-7,9H2,1-3H3,(H,18,20)(H,22,23)/t12-,14+/m1/s1.
What are the key properties of (2R)-3-[[(3S)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid?
(2R)-3-[[(3S)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(3S)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 124690681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).