2-[(azepane-1-carbonylamino)methyl]pentanoic acid

C13H24N2O3 — CID 65217882

IUPAC2-[(azepane-1-carbonylamino)methyl]pentanoic acid
SMILESCCCC(CNC(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-2-7-11(12(16)17)10-14-13(18)15-8-5-3-4-6-9-15/h11H,2-10H2,1H3,(H,14,18)(H,16,17)
InChIKeyYDQWSTXIZGIONY-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.07
Rot. Bonds5

About 2-[(azepane-1-carbonylamino)methyl]pentanoic acid

2-[(azepane-1-carbonylamino)methyl]pentanoic acid (PubChem CID 65217882) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-[(azepane-1-carbonylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name2-[(azepane-1-carbonylamino)methyl]pentanoic acid
PubChem CID65217882
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2-[(azepane-1-carbonylamino)methyl]pentanoic acid
SMILESCCCC(CNC(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-2-7-11(12(16)17)10-14-13(18)15-8-5-3-4-6-9-15/h11H,2-10H2,1H3,(H,14,18)(H,16,17)
InChIKeyYDQWSTXIZGIONY-UHFFFAOYSA-N
XLogP2.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]pentanoic acid
CID 65220702
2-[[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid
CID 65218752
2-[[(3-aminopiperidine-1-carbonyl)amino]methyl]pentanoic acid
CID 65223287
2-[(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)methyl]pentanoic acid
CID 65223617
2-[[[3-(2-hydroxyethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid
CID 107228296
3-(azocane-1-carbonylamino)-2-methylpropanoic acid
CID 62669756
3-(azepane-1-carbonylamino)-2-methylpropanoic acid
CID 62671321
2-[[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]methyl]pentanoic acid
CID 65226566
2-[[(2-methylmorpholine-4-carbonyl)amino]methyl]pentanoic acid
CID 65218037
2-[[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]pentanoic acid
CID 114798779
N-[2-(2-aminoethyl)pentyl]azepane-1-carboxamide
CID 106116291
N-[2-(2-aminoethyl)pentyl]piperidine-1-carboxamide
CID 106116294

Frequently Asked Questions

What is the IUPAC name of 2-[(azepane-1-carbonylamino)methyl]pentanoic acid?
The IUPAC name of 2-[(azepane-1-carbonylamino)methyl]pentanoic acid (CID 65217882) is 2-[(azepane-1-carbonylamino)methyl]pentanoic acid.
What is the SMILES notation for 2-[(azepane-1-carbonylamino)methyl]pentanoic acid?
The canonical SMILES for 2-[(azepane-1-carbonylamino)methyl]pentanoic acid is CCCC(CNC(=O)N1CCCCCC1)C(=O)O.
What is the InChIKey of 2-[(azepane-1-carbonylamino)methyl]pentanoic acid?
The InChIKey is YDQWSTXIZGIONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-2-7-11(12(16)17)10-14-13(18)15-8-5-3-4-6-9-15/h11H,2-10H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(azepane-1-carbonylamino)methyl]pentanoic acid?
2-[(azepane-1-carbonylamino)methyl]pentanoic acid has a molecular weight of 256.35 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(azepane-1-carbonylamino)methyl]pentanoic acid is sourced from PubChem (CID 65217882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).