4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]-2-hydroxybutanoic acid

C14H24N2O4 — CID 107841410

IUPAC4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]-2-hydroxybutanoic acid
SMILESO=C(O)C(O)CCNC(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H24N2O4/c17-12(13(18)19)7-8-15-14(20)16-9-3-5-10-4-1-2-6-11(10)16/h10-12,17H,1-9H2,(H,15,20)(H,18,19)/t10-,11-,12?/m1/s1
InChIKeyRGOONKWLZKQCDM-XFKKCKKNSA-N
MW284.36 g/mol
LogP1.19
Rot. Bonds4

About 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]-2-hydroxybutanoic acid

4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]-2-hydroxybutanoic acid (PubChem CID 107841410) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]-2-hydroxybutanoic acid
PubChem CID107841410
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]-2-hydroxybutanoic acid
SMILESO=C(O)C(O)CCNC(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H24N2O4/c17-12(13(18)19)7-8-15-14(20)16-9-3-5-10-4-1-2-6-11(10)16/h10-12,17H,1-9H2,(H,15,20)(H,18,19)/t10-,11-,12?/m1/s1
InChIKeyRGOONKWLZKQCDM-XFKKCKKNSA-N
XLogP1.19
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]-2-hydroxybutanoic acid with MolForge

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Related Compounds

(2S)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxybutanoic acid
CID 107839348
5-[(2-cyclopentylpyrrolidine-1-carbonyl)amino]-2-methylpentanoic acid
CID 104686548
(2S)-4-[(2,3-dimethylpiperidine-1-carbonyl)amino]-2-hydroxybutanoic acid
CID 114007449
2-hydroxy-4-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 114007247
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838571
(2R)-2-cyclobutyl-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-1-carboxamide
CID 97310729
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)-2-methylpropanoic acid
CID 65319645
N-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 115599238
2-[[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]acetyl]amino]acetic acid
CID 102727447
2-cyclohexyl-N-[3-(dimethylamino)-3-oxopropyl]pyrrolidine-1-carboxamide
CID 71938767
1-[(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446456
(2S)-2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]hexanoic acid
CID 107146655

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]-2-hydroxybutanoic acid (CID 107841410) is 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]-2-hydroxybutanoic acid is O=C(O)C(O)CCNC(=O)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]-2-hydroxybutanoic acid?
The InChIKey is RGOONKWLZKQCDM-XFKKCKKNSA-N. The full InChI is InChI=1S/C14H24N2O4/c17-12(13(18)19)7-8-15-14(20)16-9-3-5-10-4-1-2-6-11(10)16/h10-12,17H,1-9H2,(H,15,20)(H,18,19)/t10-,11-,12?/m1/s1.
What are the key properties of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]-2-hydroxybutanoic acid?
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]-2-hydroxybutanoic acid has a molecular weight of 284.36 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107841410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).