4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid

C14H24N2O4 — CID 107838571

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
SMILESO=C(O)C(O)CCNC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C14H24N2O4/c17-12(13(18)19)5-7-15-14(20)16-8-6-10-3-1-2-4-11(10)9-16/h10-12,17H,1-9H2,(H,15,20)(H,18,19)
InChIKeyFYZUOOBTHGBFHI-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.04
Rot. Bonds4

About 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid (PubChem CID 107838571) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
PubChem CID107838571
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
SMILESO=C(O)C(O)CCNC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C14H24N2O4/c17-12(13(18)19)5-7-15-14(20)16-8-6-10-3-1-2-4-11(10)9-16/h10-12,17H,1-9H2,(H,15,20)(H,18,19)
InChIKeyFYZUOOBTHGBFHI-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-2-hydroxy-4-[(4-hydroxypiperidine-1-carbonyl)amino]butanoic acid
CID 107838122
(2S)-2-hydroxy-4-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid
CID 107840639
(2S)-2-hydroxy-4-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 107835108
2-hydroxy-4-[(3-propan-2-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 107840959
2-hydroxy-4-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid
CID 107841501
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]-2-hydroxybutanoic acid
CID 107841410
(2S)-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]-2-hydroxybutanoic acid
CID 107838542
(2S)-2-hydroxy-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 107840207
2-[(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)methyl]pentanoic acid
CID 65223617
(2S)-2-hydroxy-4-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 107839880
(2S)-2-hydroxy-4-(morpholine-4-carbonylamino)butanoic acid
CID 104934111
2-hydroxy-4-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 114007247

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid (CID 107838571) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid is O=C(O)C(O)CCNC(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid?
The InChIKey is FYZUOOBTHGBFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c17-12(13(18)19)5-7-15-14(20)16-8-6-10-3-1-2-4-11(10)9-16/h10-12,17H,1-9H2,(H,15,20)(H,18,19).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid has a molecular weight of 284.36 g/mol, XLogP of 1.04, 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-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid is sourced from PubChem (CID 107838571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).