3-[3-(azocan-1-yl)propanoylamino]heptanoic acid

C17H32N2O3 — CID 46983237

IUPAC3-[3-(azocan-1-yl)propanoylamino]heptanoic acid
SMILESCCCCC(CC(=O)O)NC(=O)CCN1CCCCCCC1
InChIInChI=1S/C17H32N2O3/c1-2-3-9-15(14-17(21)22)18-16(20)10-13-19-11-7-5-4-6-8-12-19/h15H,2-14H2,1H3,(H,18,20)(H,21,22)
InChIKeyHSQZKDVWMJNKJT-UHFFFAOYSA-N
MW312.45 g/mol
LogP2.79
Rot. Bonds9

About 3-[3-(azocan-1-yl)propanoylamino]heptanoic acid

3-[3-(azocan-1-yl)propanoylamino]heptanoic acid (PubChem CID 46983237) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is 3-[3-(azocan-1-yl)propanoylamino]heptanoic acid.

Molecular Properties

Compound Name3-[3-(azocan-1-yl)propanoylamino]heptanoic acid
PubChem CID46983237
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Name3-[3-(azocan-1-yl)propanoylamino]heptanoic acid
SMILESCCCCC(CC(=O)O)NC(=O)CCN1CCCCCCC1
InChIInChI=1S/C17H32N2O3/c1-2-3-9-15(14-17(21)22)18-16(20)10-13-19-11-7-5-4-6-8-12-19/h15H,2-14H2,1H3,(H,18,20)(H,21,22)
InChIKeyHSQZKDVWMJNKJT-UHFFFAOYSA-N
XLogP2.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(4-methylpiperazin-1-yl)propanoylamino]pentanoic acid
CID 112517624
2-[3-(azepan-1-yl)propanoylamino]-4-methylpentanoic acid
CID 52983772
3-piperidin-1-yl-N-propylpropanamide
CID 110688262
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl-[3-oxo-3-(undecan-5-ylamino)propyl]amino]-N-undecan-5-ylpropanamide
CID 176600762
3-[3-(azepan-1-yl)propanoylamino]-3-phenylpropanoic acid
CID 53215587
N-ethyl-3-piperidin-1-ylpropanamide;oxalic acid
CID 122170238
2-[3-(azepan-1-yl)propanoylamino]acetic acid
CID 52983762
N-(2-piperidin-1-ylethyl)pentanamide
CID 70962894
5-cyclohexyl-4-(pentanoylamino)pentanoic acid
CID 122056434
acetic acid;1-nonylpiperidine
CID 175874764
N-octan-4-ylpentanamide
CID 91803774
3-(4-hexyl-1,4-diazepan-1-yl)propanoic acid
CID 82323042

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azocan-1-yl)propanoylamino]heptanoic acid?
The IUPAC name of 3-[3-(azocan-1-yl)propanoylamino]heptanoic acid (CID 46983237) is 3-[3-(azocan-1-yl)propanoylamino]heptanoic acid.
What is the SMILES notation for 3-[3-(azocan-1-yl)propanoylamino]heptanoic acid?
The canonical SMILES for 3-[3-(azocan-1-yl)propanoylamino]heptanoic acid is CCCCC(CC(=O)O)NC(=O)CCN1CCCCCCC1.
What is the InChIKey of 3-[3-(azocan-1-yl)propanoylamino]heptanoic acid?
The InChIKey is HSQZKDVWMJNKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-2-3-9-15(14-17(21)22)18-16(20)10-13-19-11-7-5-4-6-8-12-19/h15H,2-14H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 3-[3-(azocan-1-yl)propanoylamino]heptanoic acid?
3-[3-(azocan-1-yl)propanoylamino]heptanoic acid has a molecular weight of 312.45 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azocan-1-yl)propanoylamino]heptanoic acid is sourced from PubChem (CID 46983237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).