4-[[4-(3-carboxypropylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]butanoic acid

C16H22N2O7 — CID 3240766

IUPAC4-[[4-(3-carboxypropylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]butanoic acid
SMILESCc1oc(C)c(C(=O)NCCCC(=O)O)c1C(=O)NCCCC(=O)O
InChIInChI=1S/C16H22N2O7/c1-9-13(15(23)17-7-3-5-11(19)20)14(10(2)25-9)16(24)18-8-4-6-12(21)22/h3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)
InChIKeyJQAHRCDRKYIUHO-UHFFFAOYSA-N
MW354.36 g/mol
LogP1.09
Rot. Bonds10

About 4-[[4-(3-carboxypropylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]butanoic acid

4-[[4-(3-carboxypropylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]butanoic acid (PubChem CID 3240766) has the molecular formula C16H22N2O7 and a molecular weight of 354.36 g/mol. Its IUPAC name is 4-[[4-(3-carboxypropylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(3-carboxypropylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]butanoic acid
PubChem CID3240766
Molecular FormulaC16H22N2O7
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC Name4-[[4-(3-carboxypropylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]butanoic acid
SMILESCc1oc(C)c(C(=O)NCCCC(=O)O)c1C(=O)NCCCC(=O)O
InChIInChI=1S/C16H22N2O7/c1-9-13(15(23)17-7-3-5-11(19)20)14(10(2)25-9)16(24)18-8-4-6-12(21)22/h3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)
InChIKeyJQAHRCDRKYIUHO-UHFFFAOYSA-N
XLogP1.09
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[[4-(3-carboxypropylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(3-carboxypropylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]butanoic acid (CID 3240766) is 4-[[4-(3-carboxypropylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(3-carboxypropylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(3-carboxypropylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]butanoic acid is Cc1oc(C)c(C(=O)NCCCC(=O)O)c1C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[4-(3-carboxypropylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]butanoic acid?
The InChIKey is JQAHRCDRKYIUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O7/c1-9-13(15(23)17-7-3-5-11(19)20)14(10(2)25-9)16(24)18-8-4-6-12(21)22/h3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22).
What are the key properties of 4-[[4-(3-carboxypropylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]butanoic acid?
4-[[4-(3-carboxypropylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]butanoic acid has a molecular weight of 354.36 g/mol, XLogP of 1.09, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-carboxypropylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 3240766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).