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

C16H28N2O3 — CID 81065341

IUPAC3-[(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)C1CCC2CCCCC2N1)CC(=O)O
InChIInChI=1S/C16H28N2O3/c1-2-11(9-15(19)20)10-17-16(21)14-8-7-12-5-3-4-6-13(12)18-14/h11-14,18H,2-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyYJRVFQDSWMRHOP-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.91
Rot. Bonds6

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

3-[(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)methyl]pentanoic acid (PubChem CID 81065341) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-[(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)methyl]pentanoic acid
PubChem CID81065341
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name3-[(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)C1CCC2CCCCC2N1)CC(=O)O
InChIInChI=1S/C16H28N2O3/c1-2-11(9-15(19)20)10-17-16(21)14-8-7-12-5-3-4-6-13(12)18-14/h11-14,18H,2-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyYJRVFQDSWMRHOP-UHFFFAOYSA-N
XLogP1.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methoxybutanoic acid
CID 103157085
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-ethylpentan-1-one
CID 116586061
N-(2,2-dimethoxyethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66471192
3-[(azepane-2-carbonylamino)methyl]pentanoic acid
CID 81072934
N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66471579
N-(2-hydroxy-4,4-dimethylpentyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 107152829
4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)pentanoic acid
CID 66468796
3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoic acid
CID 66471212
4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66469205
N-[1-oxo-1-(propylamino)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66470781
N-(2-propan-2-yloxyethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 104761117
3-[(piperidine-4-carbonylamino)methyl]pentanoic acid
CID 81072442

Frequently Asked Questions

What is the IUPAC name of 3-[(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)methyl]pentanoic acid?
The IUPAC name of 3-[(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)methyl]pentanoic acid (CID 81065341) is 3-[(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)methyl]pentanoic acid?
The canonical SMILES for 3-[(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)methyl]pentanoic acid is CCC(CNC(=O)C1CCC2CCCCC2N1)CC(=O)O.
What is the InChIKey of 3-[(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)methyl]pentanoic acid?
The InChIKey is YJRVFQDSWMRHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-2-11(9-15(19)20)10-17-16(21)14-8-7-12-5-3-4-6-13(12)18-14/h11-14,18H,2-10H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)methyl]pentanoic acid?
3-[(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)methyl]pentanoic acid has a molecular weight of 296.41 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)methyl]pentanoic acid is sourced from PubChem (CID 81065341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).