(2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid

C22H34N2O5 — CID 22882293

IUPAC(2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid
SMILESC[C@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](CO)Cc2ccccc21)C(=O)O
InChIInChI=1S/C22H34N2O5/c1-14(21(28)29)8-19(26)17(23)10-22(2,3)11-20(27)24-12-15(13-25)9-16-6-4-5-7-18(16)24/h4-7,14-15,17,19,25-26H,8-13,23H2,1-3H3,(H,28,29)/t14-,15-,17+,19+/m1/s1
InChIKeyXOUYPUDRAAEJCS-RRIFGTCXSA-N
MW406.52 g/mol
LogP1.79
Rot. Bonds9

About (2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid

(2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid (PubChem CID 22882293) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid
PubChem CID22882293
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Name(2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid
SMILESC[C@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](CO)Cc2ccccc21)C(=O)O
InChIInChI=1S/C22H34N2O5/c1-14(21(28)29)8-19(26)17(23)10-22(2,3)11-20(27)24-12-15(13-25)9-16-6-4-5-7-18(16)24/h4-7,14-15,17,19,25-26H,8-13,23H2,1-3H3,(H,28,29)/t14-,15-,17+,19+/m1/s1
InChIKeyXOUYPUDRAAEJCS-RRIFGTCXSA-N
XLogP1.79
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid with MolForge

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Related Compounds

(3R)-1-[(5S,6S,8R)-5-amino-8-carboxy-6-hydroxy-3,3-dimethylnonanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 22882284
(3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-3-carboxamide
CID 67755509
(2R,4S,5S)-9-[(3R)-3-(dimethoxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxononanoic acid
CID 22882545
(2R,4S,5S)-4-hydroxy-2,7,7-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-9-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid
CID 22882524
1-(3-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3,3-dimethylbutan-1-one
CID 18735430
ethyl 1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,4-dihydroquinazoline-3-carboxylate
CID 67755604
(2R,4S,5S)-9-(3-acetyl-2H-benzimidazol-1-yl)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide
CID 67754967
(2R,4S,5S,7R)-5-amino-9-[(2R)-2-ethoxycarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-hydroxy-2,7-dimethyl-9-oxononanoic acid
CID 22882328
(2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105688
(2R)-4-hydroxy-2-[(3-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)amino]butanoic acid
CID 107827789
(2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid
CID 70054582
3-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 63466515

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid?
The IUPAC name of (2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid (CID 22882293) is (2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid.
What is the SMILES notation for (2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid?
The canonical SMILES for (2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid is C[C@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](CO)Cc2ccccc21)C(=O)O.
What is the InChIKey of (2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid?
The InChIKey is XOUYPUDRAAEJCS-RRIFGTCXSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-14(21(28)29)8-19(26)17(23)10-22(2,3)11-20(27)24-12-15(13-25)9-16-6-4-5-7-18(16)24/h4-7,14-15,17,19,25-26H,8-13,23H2,1-3H3,(H,28,29)/t14-,15-,17+,19+/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid?
(2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid has a molecular weight of 406.52 g/mol, XLogP of 1.79, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid is sourced from PubChem (CID 22882293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).