4-[N-(3-aminopropanoyl)anilino]butanoic acid

C13H18N2O3 — CID 61161462

IUPAC4-[N-(3-aminopropanoyl)anilino]butanoic acid
SMILESNCCC(=O)N(CCCC(=O)O)c1ccccc1
InChIInChI=1S/C13H18N2O3/c14-9-8-12(16)15(10-4-7-13(17)18)11-5-2-1-3-6-11/h1-3,5-6H,4,7-10,14H2,(H,17,18)
InChIKeyISRAVHQOCMYRSH-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.23
Rot. Bonds7

About 4-[N-(3-aminopropanoyl)anilino]butanoic acid

4-[N-(3-aminopropanoyl)anilino]butanoic acid (PubChem CID 61161462) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[N-(3-aminopropanoyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-[N-(3-aminopropanoyl)anilino]butanoic acid
PubChem CID61161462
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-[N-(3-aminopropanoyl)anilino]butanoic acid
SMILESNCCC(=O)N(CCCC(=O)O)c1ccccc1
InChIInChI=1S/C13H18N2O3/c14-9-8-12(16)15(10-4-7-13(17)18)11-5-2-1-3-6-11/h1-3,5-6H,4,7-10,14H2,(H,17,18)
InChIKeyISRAVHQOCMYRSH-UHFFFAOYSA-N
XLogP1.23
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[N-(3-aminopropanoyl)anilino]butanoic acid?
The IUPAC name of 4-[N-(3-aminopropanoyl)anilino]butanoic acid (CID 61161462) is 4-[N-(3-aminopropanoyl)anilino]butanoic acid.
What is the SMILES notation for 4-[N-(3-aminopropanoyl)anilino]butanoic acid?
The canonical SMILES for 4-[N-(3-aminopropanoyl)anilino]butanoic acid is NCCC(=O)N(CCCC(=O)O)c1ccccc1.
What is the InChIKey of 4-[N-(3-aminopropanoyl)anilino]butanoic acid?
The InChIKey is ISRAVHQOCMYRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-9-8-12(16)15(10-4-7-13(17)18)11-5-2-1-3-6-11/h1-3,5-6H,4,7-10,14H2,(H,17,18).
What are the key properties of 4-[N-(3-aminopropanoyl)anilino]butanoic acid?
4-[N-(3-aminopropanoyl)anilino]butanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(3-aminopropanoyl)anilino]butanoic acid is sourced from PubChem (CID 61161462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).