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

C12H21N3O4 — CID 122022705

IUPAC4-[(4-ethyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESCCN1CCCN(C(=O)NCCCC(=O)O)CC1=O
InChIInChI=1S/C12H21N3O4/c1-2-14-7-4-8-15(9-10(14)16)12(19)13-6-3-5-11(17)18/h2-9H2,1H3,(H,13,19)(H,17,18)
InChIKeyJOFNLMXWUSLKDE-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.12
Rot. Bonds5

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

4-[(4-ethyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid (PubChem CID 122022705) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[(4-ethyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-ethyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
PubChem CID122022705
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name4-[(4-ethyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESCCN1CCCN(C(=O)NCCCC(=O)O)CC1=O
InChIInChI=1S/C12H21N3O4/c1-2-14-7-4-8-15(9-10(14)16)12(19)13-6-3-5-11(17)18/h2-9H2,1H3,(H,13,19)(H,17,18)
InChIKeyJOFNLMXWUSLKDE-UHFFFAOYSA-N
XLogP0.12
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.12
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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Related Compounds

4-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 122022698
4-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid
CID 61183034
5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 65363801
5-(4-ethyl-2,5-dioxopiperazin-1-yl)pentanoic acid
CID 79936678
4-ethyl-N-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1,4-diazepane-1-carboxamide
CID 119044445
4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022945
4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122021420
4-[(2-ethylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 61208817
3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 61193497
4-[(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022690
4-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 63219024
4-[3-(2-oxopiperidin-1-yl)propanoylamino]butanoic acid
CID 139516844

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(4-ethyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid (CID 122022705) is 4-[(4-ethyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-ethyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(4-ethyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid is CCN1CCCN(C(=O)NCCCC(=O)O)CC1=O.
What is the InChIKey of 4-[(4-ethyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The InChIKey is JOFNLMXWUSLKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-2-14-7-4-8-15(9-10(14)16)12(19)13-6-3-5-11(17)18/h2-9H2,1H3,(H,13,19)(H,17,18).
What are the key properties of 4-[(4-ethyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
4-[(4-ethyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid has a molecular weight of 271.32 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 122022705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).