3-methyl-2-(3-oxo-1,4-diazepan-1-yl)butanoic acid

C10H18N2O3 — CID 65366616

IUPAC3-methyl-2-(3-oxo-1,4-diazepan-1-yl)butanoic acid
SMILESCC(C)C(C(=O)O)N1CCCNC(=O)C1
InChIInChI=1S/C10H18N2O3/c1-7(2)9(10(14)15)12-5-3-4-11-8(13)6-12/h7,9H,3-6H2,1-2H3,(H,11,13)(H,14,15)
InChIKeyNMOWOASJDGHEJY-UHFFFAOYSA-N
MW214.26 g/mol
LogP-0.08
Rot. Bonds3

About 3-methyl-2-(3-oxo-1,4-diazepan-1-yl)butanoic acid

3-methyl-2-(3-oxo-1,4-diazepan-1-yl)butanoic acid (PubChem CID 65366616) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-methyl-2-(3-oxo-1,4-diazepan-1-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(3-oxo-1,4-diazepan-1-yl)butanoic acid
PubChem CID65366616
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name3-methyl-2-(3-oxo-1,4-diazepan-1-yl)butanoic acid
SMILESCC(C)C(C(=O)O)N1CCCNC(=O)C1
InChIInChI=1S/C10H18N2O3/c1-7(2)9(10(14)15)12-5-3-4-11-8(13)6-12/h7,9H,3-6H2,1-2H3,(H,11,13)(H,14,15)
InChIKeyNMOWOASJDGHEJY-UHFFFAOYSA-N
XLogP-0.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(3-oxopiperazin-1-yl)butanoic acid
CID 43097633
2-(3-oxo-1,4-diazepan-1-yl)pentanoic acid
CID 83040888
(2S)-3-methyl-2-piperidin-1-ylbutanoic acid
CID 42304661
(2S)-2-(azepan-1-yl)-3-methylbutanoic acid
CID 42309998
4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-2-one
CID 65366728
4-(3-oxo-1,4-diazepan-1-yl)pentanehydrazide
CID 65366409
4-(1-amino-3,3-dimethylbutan-2-yl)-1,4-diazepan-2-one
CID 65361617
4-(3-aminobutanoyl)-1,4-diazepan-2-one
CID 65366461
4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-2-one
CID 134062732
4-(2-amino-4-methylpentanoyl)-1,4-diazepan-2-one
CID 65366224
ethane;1-(2-methyl-4-oxopentan-3-yl)-1,3-diazinan-2-one
CID 142006413
(2S)-4-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 65363653

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-oxo-1,4-diazepan-1-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(3-oxo-1,4-diazepan-1-yl)butanoic acid (CID 65366616) is 3-methyl-2-(3-oxo-1,4-diazepan-1-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(3-oxo-1,4-diazepan-1-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(3-oxo-1,4-diazepan-1-yl)butanoic acid is CC(C)C(C(=O)O)N1CCCNC(=O)C1.
What is the InChIKey of 3-methyl-2-(3-oxo-1,4-diazepan-1-yl)butanoic acid?
The InChIKey is NMOWOASJDGHEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-7(2)9(10(14)15)12-5-3-4-11-8(13)6-12/h7,9H,3-6H2,1-2H3,(H,11,13)(H,14,15).
What are the key properties of 3-methyl-2-(3-oxo-1,4-diazepan-1-yl)butanoic acid?
3-methyl-2-(3-oxo-1,4-diazepan-1-yl)butanoic acid has a molecular weight of 214.26 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-oxo-1,4-diazepan-1-yl)butanoic acid is sourced from PubChem (CID 65366616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).