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

C12H21N3O4 — CID 79256938

IUPAC2-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C12H21N3O4/c1-12(2,3)15(8-10(17)18)11(19)14-6-4-5-13-9(16)7-14/h4-8H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyKTXGEPDFIXVOLK-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.11
Rot. Bonds2

About 2-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]acetic acid

2-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]acetic acid (PubChem CID 79256938) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]acetic acid
PubChem CID79256938
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name2-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C12H21N3O4/c1-12(2,3)15(8-10(17)18)11(19)14-6-4-5-13-9(16)7-14/h4-8H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyKTXGEPDFIXVOLK-UHFFFAOYSA-N
XLogP0.11
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]acetic acid (CID 79256938) is 2-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)N1CCCNC(=O)C1.
What is the InChIKey of 2-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]acetic acid?
The InChIKey is KTXGEPDFIXVOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-12(2,3)15(8-10(17)18)11(19)14-6-4-5-13-9(16)7-14/h4-8H2,1-3H3,(H,13,16)(H,17,18).
What are the key properties of 2-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]acetic acid?
2-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]acetic acid has a molecular weight of 271.32 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]acetic acid is sourced from PubChem (CID 79256938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).