4-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]pentanoic acid

C13H19NO4 — CID 110836764

IUPAC4-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]pentanoic acid
SMILESCc1ccc(C(=O)N(C)C(CC(C)C)C(=O)O)o1
InChIInChI=1S/C13H19NO4/c1-8(2)7-10(13(16)17)14(4)12(15)11-6-5-9(3)18-11/h5-6,8,10H,7H2,1-4H3,(H,16,17)
InChIKeyJRHATUNYQPEPSB-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.16
Rot. Bonds5

About 4-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]pentanoic acid

4-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]pentanoic acid (PubChem CID 110836764) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]pentanoic acid
PubChem CID110836764
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]pentanoic acid
SMILESCc1ccc(C(=O)N(C)C(CC(C)C)C(=O)O)o1
InChIInChI=1S/C13H19NO4/c1-8(2)7-10(13(16)17)14(4)12(15)11-6-5-9(3)18-11/h5-6,8,10H,7H2,1-4H3,(H,16,17)
InChIKeyJRHATUNYQPEPSB-UHFFFAOYSA-N
XLogP2.16
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]pentanoic acid (CID 110836764) is 4-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]pentanoic acid is Cc1ccc(C(=O)N(C)C(CC(C)C)C(=O)O)o1.
What is the InChIKey of 4-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]pentanoic acid?
The InChIKey is JRHATUNYQPEPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(2)7-10(13(16)17)14(4)12(15)11-6-5-9(3)18-11/h5-6,8,10H,7H2,1-4H3,(H,16,17).
What are the key properties of 4-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]pentanoic acid?
4-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]pentanoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 110836764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).