5-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]pentanoic acid

C12H16BrNO4 — CID 166277044

IUPAC5-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]pentanoic acid
SMILESCc1oc(Br)c(C)c1C(=O)NCCCCC(=O)O
InChIInChI=1S/C12H16BrNO4/c1-7-10(8(2)18-11(7)13)12(17)14-6-4-3-5-9(15)16/h3-6H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyBTPLEKWTOWTCBP-UHFFFAOYSA-N
MW318.17 g/mol
LogP2.64
Rot. Bonds6

About 5-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]pentanoic acid

5-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]pentanoic acid (PubChem CID 166277044) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is 5-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]pentanoic acid
PubChem CID166277044
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name5-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]pentanoic acid
SMILESCc1oc(Br)c(C)c1C(=O)NCCCCC(=O)O
InChIInChI=1S/C12H16BrNO4/c1-7-10(8(2)18-11(7)13)12(17)14-6-4-3-5-9(15)16/h3-6H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyBTPLEKWTOWTCBP-UHFFFAOYSA-N
XLogP2.64
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]pentanoic acid?
The IUPAC name of 5-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]pentanoic acid (CID 166277044) is 5-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 5-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for 5-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]pentanoic acid is Cc1oc(Br)c(C)c1C(=O)NCCCCC(=O)O.
What is the InChIKey of 5-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]pentanoic acid?
The InChIKey is BTPLEKWTOWTCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-7-10(8(2)18-11(7)13)12(17)14-6-4-3-5-9(15)16/h3-6H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 5-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]pentanoic acid?
5-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]pentanoic acid has a molecular weight of 318.17 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 166277044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).