3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid

C11H19N3O4 — CID 65364140

IUPAC3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C11H19N3O4/c1-2-13(7-4-10(16)17)11(18)14-6-3-5-12-9(15)8-14/h2-8H2,1H3,(H,12,15)(H,16,17)
InChIKeyRURAAUASXFPGAO-UHFFFAOYSA-N
MW257.29 g/mol
LogP-0.28
Rot. Bonds4

About 3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid

3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid (PubChem CID 65364140) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
PubChem CID65364140
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C11H19N3O4/c1-2-13(7-4-10(16)17)11(18)14-6-3-5-12-9(15)8-14/h2-8H2,1H3,(H,12,15)(H,16,17)
InChIKeyRURAAUASXFPGAO-UHFFFAOYSA-N
XLogP-0.28
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid (CID 65364140) is 3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid is CCN(CCC(=O)O)C(=O)N1CCCNC(=O)C1.
What is the InChIKey of 3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid?
The InChIKey is RURAAUASXFPGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-2-13(7-4-10(16)17)11(18)14-6-3-5-12-9(15)8-14/h2-8H2,1H3,(H,12,15)(H,16,17).
What are the key properties of 3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid?
3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid has a molecular weight of 257.29 g/mol, XLogP of -0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 65364140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).