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

C24H36N2O6 — CID 22882287

IUPAC(2R,4S,5S)-5-amino-9-[(3R)-3-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid
SMILESCCOC(=O)[C@@H]1Cc2ccccc2N(C(=O)CC(C)(C)C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)O)C1
InChIInChI=1S/C24H36N2O6/c1-5-32-23(31)17-11-16-8-6-7-9-19(16)26(14-17)21(28)13-24(3,4)12-18(25)20(27)10-15(2)22(29)30/h6-9,15,17-18,20,27H,5,10-14,25H2,1-4H3,(H,29,30)/t15-,17-,18+,20+/m1/s1
InChIKeyNLILRHCHFRXYDF-LBKNJMOBSA-N
MW448.56 g/mol
LogP2.36
Rot. Bonds10

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

(2R,4S,5S)-5-amino-9-[(3R)-3-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid (PubChem CID 22882287) has the molecular formula C24H36N2O6 and a molecular weight of 448.56 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-9-[(3R)-3-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-9-[(3R)-3-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid
PubChem CID22882287
Molecular FormulaC24H36N2O6
Molecular Weight448.56 g/mol
Exact Mass448.26
IUPAC Name(2R,4S,5S)-5-amino-9-[(3R)-3-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid
SMILESCCOC(=O)[C@@H]1Cc2ccccc2N(C(=O)CC(C)(C)C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)O)C1
InChIInChI=1S/C24H36N2O6/c1-5-32-23(31)17-11-16-8-6-7-9-19(16)26(14-17)21(28)13-24(3,4)12-18(25)20(27)10-15(2)22(29)30/h6-9,15,17-18,20,27H,5,10-14,25H2,1-4H3,(H,29,30)/t15-,17-,18+,20+/m1/s1
InChIKeyNLILRHCHFRXYDF-LBKNJMOBSA-N
XLogP2.36
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-9-[(3R)-3-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid?
The IUPAC name of (2R,4S,5S)-5-amino-9-[(3R)-3-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid (CID 22882287) is (2R,4S,5S)-5-amino-9-[(3R)-3-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid.
What is the SMILES notation for (2R,4S,5S)-5-amino-9-[(3R)-3-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid?
The canonical SMILES for (2R,4S,5S)-5-amino-9-[(3R)-3-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid is CCOC(=O)[C@@H]1Cc2ccccc2N(C(=O)CC(C)(C)C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)O)C1.
What is the InChIKey of (2R,4S,5S)-5-amino-9-[(3R)-3-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid?
The InChIKey is NLILRHCHFRXYDF-LBKNJMOBSA-N. The full InChI is InChI=1S/C24H36N2O6/c1-5-32-23(31)17-11-16-8-6-7-9-19(16)26(14-17)21(28)13-24(3,4)12-18(25)20(27)10-15(2)22(29)30/h6-9,15,17-18,20,27H,5,10-14,25H2,1-4H3,(H,29,30)/t15-,17-,18+,20+/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-9-[(3R)-3-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid?
(2R,4S,5S)-5-amino-9-[(3R)-3-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid has a molecular weight of 448.56 g/mol, XLogP of 2.36, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-9-[(3R)-3-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid is sourced from PubChem (CID 22882287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).