4-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]butanoic acid

C14H21NO4 — CID 2932477

IUPAC4-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]butanoic acid
SMILESCc1oc(CC(C)C)cc1C(=O)NCCCC(=O)O
InChIInChI=1S/C14H21NO4/c1-9(2)7-11-8-12(10(3)19-11)14(18)15-6-4-5-13(16)17/h8-9H,4-7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyKHYNXPBEBPZZQP-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.38
Rot. Bonds7

About 4-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]butanoic acid

4-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]butanoic acid (PubChem CID 2932477) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 4-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]butanoic acid
PubChem CID2932477
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name4-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]butanoic acid
SMILESCc1oc(CC(C)C)cc1C(=O)NCCCC(=O)O
InChIInChI=1S/C14H21NO4/c1-9(2)7-11-8-12(10(3)19-11)14(18)15-6-4-5-13(16)17/h8-9H,4-7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyKHYNXPBEBPZZQP-UHFFFAOYSA-N
XLogP2.38
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.38
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 4-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]butanoic acid (CID 2932477) is 4-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]butanoic acid is Cc1oc(CC(C)C)cc1C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]butanoic acid?
The InChIKey is KHYNXPBEBPZZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-9(2)7-11-8-12(10(3)19-11)14(18)15-6-4-5-13(16)17/h8-9H,4-7H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 4-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]butanoic acid?
4-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]butanoic acid has a molecular weight of 267.32 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 2932477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).