2-[(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)methyl]pentanoic acid

C16H28N2O3 — CID 65223617

IUPAC2-[(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)methyl]pentanoic acid
SMILESCCCC(CNC(=O)N1CCC2CCCCC2C1)C(=O)O
InChIInChI=1S/C16H28N2O3/c1-2-5-13(15(19)20)10-17-16(21)18-9-8-12-6-3-4-7-14(12)11-18/h12-14H,2-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyJCHFSUPKPAWJHJ-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.71
Rot. Bonds5

About 2-[(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)methyl]pentanoic acid

2-[(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)methyl]pentanoic acid (PubChem CID 65223617) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-[(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name2-[(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)methyl]pentanoic acid
PubChem CID65223617
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name2-[(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)methyl]pentanoic acid
SMILESCCCC(CNC(=O)N1CCC2CCCCC2C1)C(=O)O
InChIInChI=1S/C16H28N2O3/c1-2-5-13(15(19)20)10-17-16(21)18-9-8-12-6-3-4-7-14(12)11-18/h12-14H,2-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyJCHFSUPKPAWJHJ-UHFFFAOYSA-N
XLogP2.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)methyl]pentanoic acid with MolForge

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Related Compounds

2-[[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid
CID 65218752
2-[[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]pentanoic acid
CID 114798779
2-[[(3-aminopiperidine-1-carbonyl)amino]methyl]pentanoic acid
CID 65223287
2-[(azepane-1-carbonylamino)methyl]pentanoic acid
CID 65217882
2-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]pentanoic acid
CID 65220702
2-[[[3-(2-hydroxyethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid
CID 107228296
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838571
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-[[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]methyl]pentanoic acid
CID 81204870
2-[[(3-piperidin-1-ylpyrrolidine-1-carbonyl)amino]methyl]butanoic acid
CID 65226508
2-[[(4-cyclopentylpiperazine-1-carbonyl)amino]methyl]butanoic acid
CID 65221564

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)methyl]pentanoic acid?
The IUPAC name of 2-[(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)methyl]pentanoic acid (CID 65223617) is 2-[(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)methyl]pentanoic acid.
What is the SMILES notation for 2-[(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)methyl]pentanoic acid?
The canonical SMILES for 2-[(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)methyl]pentanoic acid is CCCC(CNC(=O)N1CCC2CCCCC2C1)C(=O)O.
What is the InChIKey of 2-[(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)methyl]pentanoic acid?
The InChIKey is JCHFSUPKPAWJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-2-5-13(15(19)20)10-17-16(21)18-9-8-12-6-3-4-7-14(12)11-18/h12-14H,2-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-[(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)methyl]pentanoic acid?
2-[(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)methyl]pentanoic acid has a molecular weight of 296.41 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)methyl]pentanoic acid is sourced from PubChem (CID 65223617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).