(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-4-amino-4-oxobutanoic acid

C14H23N3O4 — CID 63717544

IUPAC(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-4-amino-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)N1CCCC2CCCCC21)C(=O)O
InChIInChI=1S/C14H23N3O4/c15-12(18)8-10(13(19)20)16-14(21)17-7-3-5-9-4-1-2-6-11(9)17/h9-11H,1-8H2,(H2,15,18)(H,16,21)(H,19,20)/t9?,10-,11?/m0/s1
InChIKeyJTEINSXAYZFKID-YVNMAJEFSA-N
MW297.36 g/mol
LogP0.68
Rot. Bonds4

About (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-4-amino-4-oxobutanoic acid

(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-4-amino-4-oxobutanoic acid (PubChem CID 63717544) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-4-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-4-amino-4-oxobutanoic acid
PubChem CID63717544
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-4-amino-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)N1CCCC2CCCCC21)C(=O)O
InChIInChI=1S/C14H23N3O4/c15-12(18)8-10(13(19)20)16-14(21)17-7-3-5-9-4-1-2-6-11(9)17/h9-11H,1-8H2,(H2,15,18)(H,16,21)(H,19,20)/t9?,10-,11?/m0/s1
InChIKeyJTEINSXAYZFKID-YVNMAJEFSA-N
XLogP0.68
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)-5-amino-5-oxopentanoic acid
CID 82753203
(2R)-4-amino-2-[(2-carbamoylpyrrolidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 114005368
4-amino-2-[(2-carbamoylpyrrolidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 61200187
(2S)-2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]hexanoic acid
CID 107146655
(2R)-4-amino-2-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 107826453
4-amino-2-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 61207093
2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)butanoic acid
CID 82750338
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 65320045
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)-4-methoxybutanoic acid
CID 65320187
(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-methylpentanoic acid
CID 61206521
(2S)-4-amino-4-oxo-2-(piperidine-1-carbonylamino)butanoic acid
CID 63716218
N-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 115599234

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-4-amino-4-oxobutanoic acid?
The IUPAC name of (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-4-amino-4-oxobutanoic acid (CID 63717544) is (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-4-amino-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-4-amino-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-4-amino-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)N1CCCC2CCCCC21)C(=O)O.
What is the InChIKey of (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-4-amino-4-oxobutanoic acid?
The InChIKey is JTEINSXAYZFKID-YVNMAJEFSA-N. The full InChI is InChI=1S/C14H23N3O4/c15-12(18)8-10(13(19)20)16-14(21)17-7-3-5-9-4-1-2-6-11(9)17/h9-11H,1-8H2,(H2,15,18)(H,16,21)(H,19,20)/t9?,10-,11?/m0/s1.
What are the key properties of (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-4-amino-4-oxobutanoic acid?
(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-4-amino-4-oxobutanoic acid has a molecular weight of 297.36 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 63717544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).