2-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]pentanoic acid

C14H25N3O4 — CID 65220702

IUPAC2-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)N1CCCN(C(C)=O)CC1)C(=O)O
InChIInChI=1S/C14H25N3O4/c1-3-5-12(13(19)20)10-15-14(21)17-7-4-6-16(8-9-17)11(2)18/h12H,3-10H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyALEJIFMUUQNMGW-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.75
Rot. Bonds5

About 2-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]pentanoic acid

2-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]pentanoic acid (PubChem CID 65220702) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]pentanoic acid
PubChem CID65220702
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name2-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)N1CCCN(C(C)=O)CC1)C(=O)O
InChIInChI=1S/C14H25N3O4/c1-3-5-12(13(19)20)10-15-14(21)17-7-4-6-16(8-9-17)11(2)18/h12H,3-10H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyALEJIFMUUQNMGW-UHFFFAOYSA-N
XLogP0.75
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(azepane-1-carbonylamino)methyl]pentanoic acid
CID 65217882
2-[[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid
CID 65218752
2-[(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)methyl]pentanoic acid
CID 65223617
2-[[(3-aminopiperidine-1-carbonyl)amino]methyl]pentanoic acid
CID 65223287
(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 107566616
2-[[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]methyl]pentanoic acid
CID 65226566
2-[[[3-(2-hydroxyethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid
CID 107228296
2-[[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]pentanoic acid
CID 114798779
2-[[(2-methylmorpholine-4-carbonyl)amino]methyl]pentanoic acid
CID 65218037
2-[[(4-cyclopentylpiperazine-1-carbonyl)amino]methyl]butanoic acid
CID 65221564
2-[[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]methyl]pentanoic acid
CID 81204870
2-[(2-methylpropanoylamino)methyl]pentanoic acid
CID 65218926

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]pentanoic acid?
The IUPAC name of 2-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]pentanoic acid (CID 65220702) is 2-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]pentanoic acid is CCCC(CNC(=O)N1CCCN(C(C)=O)CC1)C(=O)O.
What is the InChIKey of 2-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]pentanoic acid?
The InChIKey is ALEJIFMUUQNMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-3-5-12(13(19)20)10-15-14(21)17-7-4-6-16(8-9-17)11(2)18/h12H,3-10H2,1-2H3,(H,15,21)(H,19,20).
What are the key properties of 2-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]pentanoic acid?
2-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]pentanoic acid has a molecular weight of 299.37 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 65220702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).