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

C13H23N3O4 — CID 65364092

IUPAC3-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C13H23N3O4/c1-13(2,3)16(8-5-11(18)19)12(20)15-7-4-6-14-10(17)9-15/h4-9H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyDBWUTJVZGNFJCU-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.50
Rot. Bonds3

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

3-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid (PubChem CID 65364092) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
PubChem CID65364092
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name3-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C13H23N3O4/c1-13(2,3)16(8-5-11(18)19)12(20)15-7-4-6-14-10(17)9-15/h4-9H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyDBWUTJVZGNFJCU-UHFFFAOYSA-N
XLogP0.50
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid (CID 65364092) is 3-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)N1CCCNC(=O)C1.
What is the InChIKey of 3-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid?
The InChIKey is DBWUTJVZGNFJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-13(2,3)16(8-5-11(18)19)12(20)15-7-4-6-14-10(17)9-15/h4-9H2,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 3-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid?
3-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid has a molecular weight of 285.34 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 65364092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).