5-[(2,5-dimethylfuran-3-carbonyl)amino]-2-methylpentanoic acid

C13H19NO4 — CID 104682762

IUPAC5-[(2,5-dimethylfuran-3-carbonyl)amino]-2-methylpentanoic acid
SMILESCc1cc(C(=O)NCCCC(C)C(=O)O)c(C)o1
InChIInChI=1S/C13H19NO4/c1-8(13(16)17)5-4-6-14-12(15)11-7-9(2)18-10(11)3/h7-8H,4-6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyMNJAZODDBJSRDQ-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.13
Rot. Bonds6

About 5-[(2,5-dimethylfuran-3-carbonyl)amino]-2-methylpentanoic acid

5-[(2,5-dimethylfuran-3-carbonyl)amino]-2-methylpentanoic acid (PubChem CID 104682762) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-[(2,5-dimethylfuran-3-carbonyl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(2,5-dimethylfuran-3-carbonyl)amino]-2-methylpentanoic acid
PubChem CID104682762
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name5-[(2,5-dimethylfuran-3-carbonyl)amino]-2-methylpentanoic acid
SMILESCc1cc(C(=O)NCCCC(C)C(=O)O)c(C)o1
InChIInChI=1S/C13H19NO4/c1-8(13(16)17)5-4-6-14-12(15)11-7-9(2)18-10(11)3/h7-8H,4-6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyMNJAZODDBJSRDQ-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-hydroxy-4-methylpentyl)-2,5-dimethylfuran-3-carboxamide
CID 103861683
N-(5-bromo-4-methylpentyl)-2,5-dimethylfuran-3-carboxamide
CID 106157282
2,5-dimethyl-N-(3-methylbutyl)furan-3-carboxamide
CID 35523982
N-(3-chloropropyl)-2,5-dimethylfuran-3-carboxamide
CID 17165083
2-methyl-5-[(5-methylfuran-3-carbonyl)amino]pentanoic acid
CID 114819196
5-[(2-hydroxybenzoyl)amino]-2-methylpentanoic acid
CID 104681612
5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104681937
2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid
CID 104681725
5-[(4-hydroxy-2-methylbenzoyl)amino]-2-methylpentanoic acid
CID 107670917
2,5-dimethyl-N-[3-(1-phenylethoxy)propyl]furan-3-carboxamide
CID 24678092
2-methyl-5-[(4-methylthiophene-3-carbonyl)amino]pentanoic acid
CID 104682724
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2,5-dimethylfuran-3-carboxamide
CID 121133032

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylfuran-3-carbonyl)amino]-2-methylpentanoic acid?
The IUPAC name of 5-[(2,5-dimethylfuran-3-carbonyl)amino]-2-methylpentanoic acid (CID 104682762) is 5-[(2,5-dimethylfuran-3-carbonyl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(2,5-dimethylfuran-3-carbonyl)amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(2,5-dimethylfuran-3-carbonyl)amino]-2-methylpentanoic acid is Cc1cc(C(=O)NCCCC(C)C(=O)O)c(C)o1.
What is the InChIKey of 5-[(2,5-dimethylfuran-3-carbonyl)amino]-2-methylpentanoic acid?
The InChIKey is MNJAZODDBJSRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(13(16)17)5-4-6-14-12(15)11-7-9(2)18-10(11)3/h7-8H,4-6H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 5-[(2,5-dimethylfuran-3-carbonyl)amino]-2-methylpentanoic acid?
5-[(2,5-dimethylfuran-3-carbonyl)amino]-2-methylpentanoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylfuran-3-carbonyl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 104682762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).