3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoic acid

C15H26N2O3 — CID 66471212

IUPAC3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)C1CCC2CCCCC2N1
InChIInChI=1S/C15H26N2O3/c1-15(2,9-13(18)19)17-14(20)12-8-7-10-5-3-4-6-11(10)16-12/h10-12,16H,3-9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyITCTWDNFQFRJIC-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.67
Rot. Bonds4

About 3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoic acid

3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoic acid (PubChem CID 66471212) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoic acid
PubChem CID66471212
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)C1CCC2CCCCC2N1
InChIInChI=1S/C15H26N2O3/c1-15(2,9-13(18)19)17-14(20)12-8-7-10-5-3-4-6-11(10)16-12/h10-12,16H,3-9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyITCTWDNFQFRJIC-UHFFFAOYSA-N
XLogP1.67
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoic acid with MolForge

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Related Compounds

(2R,4aR,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 58011217
(2S,4aS,8aS)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 10977514
4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66469205
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 106188161
1-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]-3,3-dimethylbutan-1-one
CID 157455031
N-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66469551
4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)pentanoic acid
CID 66468796
N-[2-(dimethylamino)-2-methylpropyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66470587
3-[(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)methyl]pentanoic acid
CID 81065341
4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methoxybutanoic acid
CID 103157085
N-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66471369
N-(2-hydroxy-4,4-dimethylpentyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 107152829

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoic acid?
The IUPAC name of 3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoic acid (CID 66471212) is 3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for 3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoic acid?
The canonical SMILES for 3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)C1CCC2CCCCC2N1.
What is the InChIKey of 3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoic acid?
The InChIKey is ITCTWDNFQFRJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-15(2,9-13(18)19)17-14(20)12-8-7-10-5-3-4-6-11(10)16-12/h10-12,16H,3-9H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoic acid?
3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoic acid has a molecular weight of 282.38 g/mol, XLogP of 1.67, 4 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)-3-methylbutanoic acid is sourced from PubChem (CID 66471212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).