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

C23H34N2O6 — CID 22882296

IUPAC(2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-methoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid
SMILESCOC(=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/C23H34N2O6/c1-14(21(28)29)9-19(26)17(24)11-23(2,3)12-20(27)25-13-16(22(30)31-4)10-15-7-5-6-8-18(15)25/h5-8,14,16-17,19,26H,9-13,24H2,1-4H3,(H,28,29)/t14-,16-,17+,19+/m1/s1
InChIKeyDBYIWMAMVQYBII-NWGLXNPWSA-N
MW434.53 g/mol
LogP1.97
Rot. Bonds9

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

(2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-methoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid (PubChem CID 22882296) has the molecular formula C23H34N2O6 and a molecular weight of 434.53 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-methoxycarbonyl-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-methoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid
PubChem CID22882296
Molecular FormulaC23H34N2O6
Molecular Weight434.53 g/mol
Exact Mass434.24
IUPAC Name(2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-methoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid
SMILESCOC(=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/C23H34N2O6/c1-14(21(28)29)9-19(26)17(24)11-23(2,3)12-20(27)25-13-16(22(30)31-4)10-15-7-5-6-8-18(15)25/h5-8,14,16-17,19,26H,9-13,24H2,1-4H3,(H,28,29)/t14-,16-,17+,19+/m1/s1
InChIKeyDBYIWMAMVQYBII-NWGLXNPWSA-N
XLogP1.97
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-methoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-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-4-hydroxy-9-[(3R)-3-methoxycarbonyl-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-methoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid (CID 22882296) is (2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-methoxycarbonyl-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-methoxycarbonyl-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-methoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid is COC(=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-4-hydroxy-9-[(3R)-3-methoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid?
The InChIKey is DBYIWMAMVQYBII-NWGLXNPWSA-N. The full InChI is InChI=1S/C23H34N2O6/c1-14(21(28)29)9-19(26)17(24)11-23(2,3)12-20(27)25-13-16(22(30)31-4)10-15-7-5-6-8-18(15)25/h5-8,14,16-17,19,26H,9-13,24H2,1-4H3,(H,28,29)/t14-,16-,17+,19+/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-methoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid?
(2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-methoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid has a molecular weight of 434.53 g/mol, XLogP of 1.97, 9 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-4-hydroxy-9-[(3R)-3-methoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid is sourced from PubChem (CID 22882296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).