(2S)-4-methyl-2-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]pentanoic acid

C13H18N2O4 — CID 178070217

IUPAC(2S)-4-methyl-2-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)C(=O)Nc1cccn(C)c1=O
InChIInChI=1S/C13H18N2O4/c1-8(2)7-9(13(18)19)11(16)14-10-5-4-6-15(3)12(10)17/h4-6,8-9H,7H2,1-3H3,(H,14,16)(H,18,19)
InChIKeyAYAKFWFQMGNAJW-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.07
Rot. Bonds5

About (2S)-4-methyl-2-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]pentanoic acid

(2S)-4-methyl-2-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]pentanoic acid (PubChem CID 178070217) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]pentanoic acid
PubChem CID178070217
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S)-4-methyl-2-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)C(=O)Nc1cccn(C)c1=O
InChIInChI=1S/C13H18N2O4/c1-8(2)7-9(13(18)19)11(16)14-10-5-4-6-15(3)12(10)17/h4-6,8-9H,7H2,1-3H3,(H,14,16)(H,18,19)
InChIKeyAYAKFWFQMGNAJW-UHFFFAOYSA-N
XLogP1.07
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-4-methyl-2-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]pentanoic acid (CID 178070217) is (2S)-4-methyl-2-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]pentanoic acid is CC(C)CC(C(=O)O)C(=O)Nc1cccn(C)c1=O.
What is the InChIKey of (2S)-4-methyl-2-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]pentanoic acid?
The InChIKey is AYAKFWFQMGNAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8(2)7-9(13(18)19)11(16)14-10-5-4-6-15(3)12(10)17/h4-6,8-9H,7H2,1-3H3,(H,14,16)(H,18,19).
What are the key properties of (2S)-4-methyl-2-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]pentanoic acid?
(2S)-4-methyl-2-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]pentanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]pentanoic acid is sourced from PubChem (CID 178070217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).