4-[3-[(4-propoxybenzoyl)amino]propanoylamino]butanoic acid

C17H24N2O5 — CID 3559585

IUPAC4-[3-[(4-propoxybenzoyl)amino]propanoylamino]butanoic acid
SMILESCCCOc1ccc(C(=O)NCCC(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C17H24N2O5/c1-2-12-24-14-7-5-13(6-8-14)17(23)19-11-9-15(20)18-10-3-4-16(21)22/h5-8H,2-4,9-12H2,1H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeyKWJGSQHYHYUSSB-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.58
Rot. Bonds11

About 4-[3-[(4-propoxybenzoyl)amino]propanoylamino]butanoic acid

4-[3-[(4-propoxybenzoyl)amino]propanoylamino]butanoic acid (PubChem CID 3559585) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-[3-[(4-propoxybenzoyl)amino]propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-[(4-propoxybenzoyl)amino]propanoylamino]butanoic acid
PubChem CID3559585
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name4-[3-[(4-propoxybenzoyl)amino]propanoylamino]butanoic acid
SMILESCCCOc1ccc(C(=O)NCCC(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C17H24N2O5/c1-2-12-24-14-7-5-13(6-8-14)17(23)19-11-9-15(20)18-10-3-4-16(21)22/h5-8H,2-4,9-12H2,1H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeyKWJGSQHYHYUSSB-UHFFFAOYSA-N
XLogP1.58
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-[(4-propoxybenzoyl)amino]propanoylamino]butanoic acid?
The IUPAC name of 4-[3-[(4-propoxybenzoyl)amino]propanoylamino]butanoic acid (CID 3559585) is 4-[3-[(4-propoxybenzoyl)amino]propanoylamino]butanoic acid.
What is the SMILES notation for 4-[3-[(4-propoxybenzoyl)amino]propanoylamino]butanoic acid?
The canonical SMILES for 4-[3-[(4-propoxybenzoyl)amino]propanoylamino]butanoic acid is CCCOc1ccc(C(=O)NCCC(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[3-[(4-propoxybenzoyl)amino]propanoylamino]butanoic acid?
The InChIKey is KWJGSQHYHYUSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-2-12-24-14-7-5-13(6-8-14)17(23)19-11-9-15(20)18-10-3-4-16(21)22/h5-8H,2-4,9-12H2,1H3,(H,18,20)(H,19,23)(H,21,22).
What are the key properties of 4-[3-[(4-propoxybenzoyl)amino]propanoylamino]butanoic acid?
4-[3-[(4-propoxybenzoyl)amino]propanoylamino]butanoic acid has a molecular weight of 336.39 g/mol, XLogP of 1.58, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-propoxybenzoyl)amino]propanoylamino]butanoic acid is sourced from PubChem (CID 3559585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).