3-methyl-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid

C11H19N3O4 — CID 64699564

IUPAC3-methyl-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)N1CCNC(=O)CC1
InChIInChI=1S/C11H19N3O4/c1-11(2,7-9(16)17)13-10(18)14-5-3-8(15)12-4-6-14/h3-7H2,1-2H3,(H,12,15)(H,13,18)(H,16,17)
InChIKeyYUORLKVAUNIELG-UHFFFAOYSA-N
MW257.29 g/mol
LogP-0.23
Rot. Bonds3

About 3-methyl-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid

3-methyl-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid (PubChem CID 64699564) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-methyl-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
PubChem CID64699564
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name3-methyl-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)N1CCNC(=O)CC1
InChIInChI=1S/C11H19N3O4/c1-11(2,7-9(16)17)13-10(18)14-5-3-8(15)12-4-6-14/h3-7H2,1-2H3,(H,12,15)(H,13,18)(H,16,17)
InChIKeyYUORLKVAUNIELG-UHFFFAOYSA-N
XLogP-0.23
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-3-(pyrrolidine-1-carbonylamino)butanoic acid
CID 64700424
3-methyl-3-(piperidine-1-carbonylamino)butanoic acid
CID 64701995
(2S)-3,3-dimethyl-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 63004124
3-methyl-3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid
CID 114411887
3-methyl-3-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 64700228
5-oxo-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 60968905
2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid
CID 65226302
3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-3-methylbutanoic acid
CID 64700072
2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 63004650
3-amino-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid
CID 64894985
(2S)-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]hexanoic acid
CID 107146054
3-methyl-3-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 64700727

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid (CID 64699564) is 3-methyl-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid is CC(C)(CC(=O)O)NC(=O)N1CCNC(=O)CC1.
What is the InChIKey of 3-methyl-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The InChIKey is YUORLKVAUNIELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-11(2,7-9(16)17)13-10(18)14-5-3-8(15)12-4-6-14/h3-7H2,1-2H3,(H,12,15)(H,13,18)(H,16,17).
What are the key properties of 3-methyl-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
3-methyl-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid has a molecular weight of 257.29 g/mol, XLogP of -0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 64699564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).