2,2-dimethyl-5-[(2-methylfuran-3-carbonyl)amino]pentanoic acid

C13H19NO4 — CID 146150349

IUPAC2,2-dimethyl-5-[(2-methylfuran-3-carbonyl)amino]pentanoic acid
SMILESCc1occc1C(=O)NCCCC(C)(C)C(=O)O
InChIInChI=1S/C13H19NO4/c1-9-10(5-8-18-9)11(15)14-7-4-6-13(2,3)12(16)17/h5,8H,4,6-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyKZQGKLJELLLHSN-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.21
Rot. Bonds6

About 2,2-dimethyl-5-[(2-methylfuran-3-carbonyl)amino]pentanoic acid

2,2-dimethyl-5-[(2-methylfuran-3-carbonyl)amino]pentanoic acid (PubChem CID 146150349) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(2-methylfuran-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-[(2-methylfuran-3-carbonyl)amino]pentanoic acid
PubChem CID146150349
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2,2-dimethyl-5-[(2-methylfuran-3-carbonyl)amino]pentanoic acid
SMILESCc1occc1C(=O)NCCCC(C)(C)C(=O)O
InChIInChI=1S/C13H19NO4/c1-9-10(5-8-18-9)11(15)14-7-4-6-13(2,3)12(16)17/h5,8H,4,6-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyKZQGKLJELLLHSN-UHFFFAOYSA-N
XLogP2.21
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-5-[(2-methylfuran-3-carbonyl)amino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(2-methylfuran-3-carbonyl)amino]pentanoic acid?
The IUPAC name of 2,2-dimethyl-5-[(2-methylfuran-3-carbonyl)amino]pentanoic acid (CID 146150349) is 2,2-dimethyl-5-[(2-methylfuran-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 2,2-dimethyl-5-[(2-methylfuran-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for 2,2-dimethyl-5-[(2-methylfuran-3-carbonyl)amino]pentanoic acid is Cc1occc1C(=O)NCCCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-5-[(2-methylfuran-3-carbonyl)amino]pentanoic acid?
The InChIKey is KZQGKLJELLLHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9-10(5-8-18-9)11(15)14-7-4-6-13(2,3)12(16)17/h5,8H,4,6-7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2,2-dimethyl-5-[(2-methylfuran-3-carbonyl)amino]pentanoic acid?
2,2-dimethyl-5-[(2-methylfuran-3-carbonyl)amino]pentanoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(2-methylfuran-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 146150349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).