4-[4-(2-amino-2-oxoethyl)-1,4-diazepan-1-yl]-2,3-dimethyl-4-oxobutanoic acid

C13H23N3O4 — CID 103497872

IUPAC4-[4-(2-amino-2-oxoethyl)-1,4-diazepan-1-yl]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N1CCCN(CC(N)=O)CC1
InChIInChI=1S/C13H23N3O4/c1-9(10(2)13(19)20)12(18)16-5-3-4-15(6-7-16)8-11(14)17/h9-10H,3-8H2,1-2H3,(H2,14,17)(H,19,20)
InChIKeyKZKNOTVMYBPKOH-UHFFFAOYSA-N
MW285.34 g/mol
LogP-0.64
Rot. Bonds5

About 4-[4-(2-amino-2-oxoethyl)-1,4-diazepan-1-yl]-2,3-dimethyl-4-oxobutanoic acid

4-[4-(2-amino-2-oxoethyl)-1,4-diazepan-1-yl]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103497872) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[4-(2-amino-2-oxoethyl)-1,4-diazepan-1-yl]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(2-amino-2-oxoethyl)-1,4-diazepan-1-yl]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103497872
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name4-[4-(2-amino-2-oxoethyl)-1,4-diazepan-1-yl]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N1CCCN(CC(N)=O)CC1
InChIInChI=1S/C13H23N3O4/c1-9(10(2)13(19)20)12(18)16-5-3-4-15(6-7-16)8-11(14)17/h9-10H,3-8H2,1-2H3,(H2,14,17)(H,19,20)
InChIKeyKZKNOTVMYBPKOH-UHFFFAOYSA-N
XLogP-0.64
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-(2-amino-2-oxoethyl)-1,4-diazepan-1-yl]-2,3-dimethyl-4-oxobutanoic acid with MolForge

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Related Compounds

2-[4-(3-chloro-2-methylpropanoyl)-1,4-diazepan-1-yl]acetamide
CID 55111046
2-[4-(2-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetamide
CID 54873478
2-[4-(2-bromobutanoyl)-1,4-diazepan-1-yl]acetamide
CID 62855599
2-[4-(6-amino-2-methylheptanoyl)-1,4-diazepan-1-yl]acetamide
CID 65292332
4-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-2,3-dimethyl-4-oxobutanoic acid
CID 103497635
2-(azetidin-1-yl)acetamide
CID 18923030
2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825510
2-[4-[2-(butan-2-ylamino)acetyl]-1,4-diazepan-1-yl]acetamide
CID 54873506
2-[4-[(2R)-2-ethoxy-2-phenylacetyl]-1,4-diazepan-1-yl]acetamide
CID 95584791
3-amino-2-methyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one
CID 120503693
3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502642
2-[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]acetamide
CID 47078407

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-2-oxoethyl)-1,4-diazepan-1-yl]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-(2-amino-2-oxoethyl)-1,4-diazepan-1-yl]-2,3-dimethyl-4-oxobutanoic acid (CID 103497872) is 4-[4-(2-amino-2-oxoethyl)-1,4-diazepan-1-yl]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(2-amino-2-oxoethyl)-1,4-diazepan-1-yl]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(2-amino-2-oxoethyl)-1,4-diazepan-1-yl]-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)N1CCCN(CC(N)=O)CC1.
What is the InChIKey of 4-[4-(2-amino-2-oxoethyl)-1,4-diazepan-1-yl]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is KZKNOTVMYBPKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-9(10(2)13(19)20)12(18)16-5-3-4-15(6-7-16)8-11(14)17/h9-10H,3-8H2,1-2H3,(H2,14,17)(H,19,20).
What are the key properties of 4-[4-(2-amino-2-oxoethyl)-1,4-diazepan-1-yl]-2,3-dimethyl-4-oxobutanoic acid?
4-[4-(2-amino-2-oxoethyl)-1,4-diazepan-1-yl]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 285.34 g/mol, XLogP of -0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-2-oxoethyl)-1,4-diazepan-1-yl]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103497872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).