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

C10H19N3O3 — CID 61193497

IUPAC3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
SMILESCN1CCCN(C(=O)NCCC(=O)O)CC1
InChIInChI=1S/C10H19N3O3/c1-12-5-2-6-13(8-7-12)10(16)11-4-3-9(14)15/h2-8H2,1H3,(H,11,16)(H,14,15)
InChIKeyAOFCVSSBQMIKST-UHFFFAOYSA-N
MW229.28 g/mol
LogP-0.19
Rot. Bonds3

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

3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid (PubChem CID 61193497) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
PubChem CID61193497
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Name3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
SMILESCN1CCCN(C(=O)NCCC(=O)O)CC1
InChIInChI=1S/C10H19N3O3/c1-12-5-2-6-13(8-7-12)10(16)11-4-3-9(14)15/h2-8H2,1H3,(H,11,16)(H,14,15)
InChIKeyAOFCVSSBQMIKST-UHFFFAOYSA-N
XLogP-0.19
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 82688949
3-[(4-ethylpiperazine-1-carbonyl)amino]propanoic acid
CID 61190436
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid
CID 61193503
3-[(4,4-diethylazepane-1-carbonyl)amino]propanoic acid
CID 122018412
6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 43447207
N,4-dimethyl-1,4-diazepane-1-carboxamide
CID 59680276
3-hydroxy-3-methyl-4-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 66001998
3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]propanoic acid
CID 61203101
3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid
CID 122017797
N-[3-(ethylamino)-3-oxopropyl]pyrrolidine-1-carboxamide
CID 116657786
1-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115446252
N-butyl-4-methylpiperazine-1-carboxamide;ethane;molecular hydrogen
CID 144983646

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid (CID 61193497) is 3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid is CN1CCCN(C(=O)NCCC(=O)O)CC1.
What is the InChIKey of 3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid?
The InChIKey is AOFCVSSBQMIKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3/c1-12-5-2-6-13(8-7-12)10(16)11-4-3-9(14)15/h2-8H2,1H3,(H,11,16)(H,14,15).
What are the key properties of 3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid?
3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid has a molecular weight of 229.28 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 61193497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).