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

C23H36N2O6S — CID 22882291

IUPAC(2R,4S,5S)-5-amino-9-[(3R)-3-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid
SMILESCCS(=O)(=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/C23H36N2O6S/c1-5-32(30,31)17-11-16-8-6-7-9-19(16)25(14-17)21(27)13-23(3,4)12-18(24)20(26)10-15(2)22(28)29/h6-9,15,17-18,20,26H,5,10-14,24H2,1-4H3,(H,28,29)/t15-,17-,18+,20+/m1/s1
InChIKeyYZUGSTUNJXSASP-LBKNJMOBSA-N
MW468.62 g/mol
LogP1.98
Rot. Bonds10

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

(2R,4S,5S)-5-amino-9-[(3R)-3-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid (PubChem CID 22882291) has the molecular formula C23H36N2O6S and a molecular weight of 468.62 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-9-[(3R)-3-ethylsulfonyl-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-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid
PubChem CID22882291
Molecular FormulaC23H36N2O6S
Molecular Weight468.62 g/mol
Exact Mass468.23
IUPAC Name(2R,4S,5S)-5-amino-9-[(3R)-3-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid
SMILESCCS(=O)(=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/C23H36N2O6S/c1-5-32(30,31)17-11-16-8-6-7-9-19(16)25(14-17)21(27)13-23(3,4)12-18(24)20(26)10-15(2)22(28)29/h6-9,15,17-18,20,26H,5,10-14,24H2,1-4H3,(H,28,29)/t15-,17-,18+,20+/m1/s1
InChIKeyYZUGSTUNJXSASP-LBKNJMOBSA-N
XLogP1.98
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-9-[(3R)-3-ethylsulfonyl-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-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid (CID 22882291) is (2R,4S,5S)-5-amino-9-[(3R)-3-ethylsulfonyl-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-ethylsulfonyl-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-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid is CCS(=O)(=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-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid?
The InChIKey is YZUGSTUNJXSASP-LBKNJMOBSA-N. The full InChI is InChI=1S/C23H36N2O6S/c1-5-32(30,31)17-11-16-8-6-7-9-19(16)25(14-17)21(27)13-23(3,4)12-18(24)20(26)10-15(2)22(28)29/h6-9,15,17-18,20,26H,5,10-14,24H2,1-4H3,(H,28,29)/t15-,17-,18+,20+/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-9-[(3R)-3-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid?
(2R,4S,5S)-5-amino-9-[(3R)-3-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid has a molecular weight of 468.62 g/mol, XLogP of 1.98, 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-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid is sourced from PubChem (CID 22882291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).