2,2-dimethyl-3-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid

C12H21N3O4 — CID 102891247

IUPAC2,2-dimethyl-3-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
SMILESCN1CCCN(C(=O)NCC(C)(C)C(=O)O)CC1=O
InChIInChI=1S/C12H21N3O4/c1-12(2,10(17)18)8-13-11(19)15-6-4-5-14(3)9(16)7-15/h4-8H2,1-3H3,(H,13,19)(H,17,18)
InChIKeyJBFFJJIZBQCLRV-UHFFFAOYSA-N
MW271.32 g/mol
LogP-0.03
Rot. Bonds3

About 2,2-dimethyl-3-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid

2,2-dimethyl-3-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid (PubChem CID 102891247) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
PubChem CID102891247
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name2,2-dimethyl-3-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
SMILESCN1CCCN(C(=O)NCC(C)(C)C(=O)O)CC1=O
InChIInChI=1S/C12H21N3O4/c1-12(2,10(17)18)8-13-11(19)15-6-4-5-14(3)9(16)7-15/h4-8H2,1-3H3,(H,13,19)(H,17,18)
InChIKeyJBFFJJIZBQCLRV-UHFFFAOYSA-N
XLogP-0.03
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid (CID 102891247) is 2,2-dimethyl-3-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid is CN1CCCN(C(=O)NCC(C)(C)C(=O)O)CC1=O.
What is the InChIKey of 2,2-dimethyl-3-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid?
The InChIKey is JBFFJJIZBQCLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-12(2,10(17)18)8-13-11(19)15-6-4-5-14(3)9(16)7-15/h4-8H2,1-3H3,(H,13,19)(H,17,18).
What are the key properties of 2,2-dimethyl-3-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid?
2,2-dimethyl-3-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid has a molecular weight of 271.32 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 102891247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).