(3R)-1-[(5S,6S,8R)-5-amino-8-carboxy-6-hydroxy-3,3-dimethylnonanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid

C22H32N2O6 — CID 22882284

IUPAC(3R)-1-[(5S,6S,8R)-5-amino-8-carboxy-6-hydroxy-3,3-dimethylnonanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESC[C@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](C(=O)O)Cc2ccccc21)C(=O)O
InChIInChI=1S/C22H32N2O6/c1-13(20(27)28)8-18(25)16(23)10-22(2,3)11-19(26)24-12-15(21(29)30)9-14-6-4-5-7-17(14)24/h4-7,13,15-16,18,25H,8-12,23H2,1-3H3,(H,27,28)(H,29,30)/t13-,15-,16+,18+/m1/s1
InChIKeyODPHGLSVYKXZRC-KBEGMRNHSA-N
MW420.51 g/mol
LogP1.88
Rot. Bonds9

About (3R)-1-[(5S,6S,8R)-5-amino-8-carboxy-6-hydroxy-3,3-dimethylnonanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid

(3R)-1-[(5S,6S,8R)-5-amino-8-carboxy-6-hydroxy-3,3-dimethylnonanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid (PubChem CID 22882284) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is (3R)-1-[(5S,6S,8R)-5-amino-8-carboxy-6-hydroxy-3,3-dimethylnonanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(5S,6S,8R)-5-amino-8-carboxy-6-hydroxy-3,3-dimethylnonanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
PubChem CID22882284
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Name(3R)-1-[(5S,6S,8R)-5-amino-8-carboxy-6-hydroxy-3,3-dimethylnonanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESC[C@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](C(=O)O)Cc2ccccc21)C(=O)O
InChIInChI=1S/C22H32N2O6/c1-13(20(27)28)8-18(25)16(23)10-22(2,3)11-19(26)24-12-15(21(29)30)9-14-6-4-5-7-17(14)24/h4-7,13,15-16,18,25H,8-12,23H2,1-3H3,(H,27,28)(H,29,30)/t13-,15-,16+,18+/m1/s1
InChIKeyODPHGLSVYKXZRC-KBEGMRNHSA-N
XLogP1.88
TPSA141.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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-butanoyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902190
ethyl 1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,4-dihydroquinazoline-3-carboxylate
CID 67755604
1-(2,2-dimethylpropylcarbamoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902849
(2R,4S,5S)-9-(3-acetyl-2H-benzimidazol-1-yl)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide
CID 67754967
1-(2-methylsulfonylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902475
1-[butan-2-yl(methyl)carbamoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902836
1-(2-hydroxypropyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902910
1-(3-propoxypropanoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902474

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5S,6S,8R)-5-amino-8-carboxy-6-hydroxy-3,3-dimethylnonanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The IUPAC name of (3R)-1-[(5S,6S,8R)-5-amino-8-carboxy-6-hydroxy-3,3-dimethylnonanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid (CID 22882284) is (3R)-1-[(5S,6S,8R)-5-amino-8-carboxy-6-hydroxy-3,3-dimethylnonanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(5S,6S,8R)-5-amino-8-carboxy-6-hydroxy-3,3-dimethylnonanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(5S,6S,8R)-5-amino-8-carboxy-6-hydroxy-3,3-dimethylnonanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid is C[C@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](C(=O)O)Cc2ccccc21)C(=O)O.
What is the InChIKey of (3R)-1-[(5S,6S,8R)-5-amino-8-carboxy-6-hydroxy-3,3-dimethylnonanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The InChIKey is ODPHGLSVYKXZRC-KBEGMRNHSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-13(20(27)28)8-18(25)16(23)10-22(2,3)11-19(26)24-12-15(21(29)30)9-14-6-4-5-7-17(14)24/h4-7,13,15-16,18,25H,8-12,23H2,1-3H3,(H,27,28)(H,29,30)/t13-,15-,16+,18+/m1/s1.
What are the key properties of (3R)-1-[(5S,6S,8R)-5-amino-8-carboxy-6-hydroxy-3,3-dimethylnonanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?
(3R)-1-[(5S,6S,8R)-5-amino-8-carboxy-6-hydroxy-3,3-dimethylnonanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid has a molecular weight of 420.51 g/mol, XLogP of 1.88, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(5S,6S,8R)-5-amino-8-carboxy-6-hydroxy-3,3-dimethylnonanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid is sourced from PubChem (CID 22882284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).