4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-hydroxy-3-methylbutanoic acid

C15H26N2O4 — CID 66003595

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)N1CCCC2CCCCC21)CC(=O)O
InChIInChI=1S/C15H26N2O4/c1-15(21,9-13(18)19)10-16-14(20)17-8-4-6-11-5-2-3-7-12(11)17/h11-12,21H,2-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyJJTWSMWZEJYTOR-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.58
Rot. Bonds4

About 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-hydroxy-3-methylbutanoic acid

4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-hydroxy-3-methylbutanoic acid (PubChem CID 66003595) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-hydroxy-3-methylbutanoic acid
PubChem CID66003595
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)N1CCCC2CCCCC21)CC(=O)O
InChIInChI=1S/C15H26N2O4/c1-15(21,9-13(18)19)10-16-14(20)17-8-4-6-11-5-2-3-7-12(11)17/h11-12,21H,2-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyJJTWSMWZEJYTOR-UHFFFAOYSA-N
XLogP1.58
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-hydroxy-3-methylbutanoic acid with MolForge

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Related Compounds

4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002624
4-[(2-carbamoylpiperidine-1-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001227
ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)acetate
CID 43404889
N-(4-hydroxy-2,2-dimethylpentyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 111507564
2-[[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]acetyl]amino]acetic acid
CID 102727447
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 82747297
4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 104968130
1-[(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446456
2-[(2-cyclopentylpyrrolidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 79801990
5-[(2-cyclopentylpyrrolidine-1-carbonyl)amino]-2-methylpentanoic acid
CID 104686548
2-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)acetyl]amino]acetic acid
CID 65320370
N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 115695145

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-hydroxy-3-methylbutanoic acid (CID 66003595) is 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)N1CCCC2CCCCC21)CC(=O)O.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-hydroxy-3-methylbutanoic acid?
The InChIKey is JJTWSMWZEJYTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-15(21,9-13(18)19)10-16-14(20)17-8-4-6-11-5-2-3-7-12(11)17/h11-12,21H,2-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-hydroxy-3-methylbutanoic acid?
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-hydroxy-3-methylbutanoic acid has a molecular weight of 298.38 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66003595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).