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

C21H32N2O4 — CID 22882255

IUPAC(2R,4S,5S)-5-amino-9-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid
SMILESC[C@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C21H32N2O4/c1-14(20(26)27)11-18(24)16(22)12-21(2,3)13-19(25)23-10-6-8-15-7-4-5-9-17(15)23/h4-5,7,9,14,16,18,24H,6,8,10-13,22H2,1-3H3,(H,26,27)/t14-,16+,18+/m1/s1
InChIKeyJYTWZOWRRLKIAG-HFTRVMKXSA-N
MW376.50 g/mol
LogP2.57
Rot. Bonds8

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

(2R,4S,5S)-5-amino-9-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid (PubChem CID 22882255) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-9-(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-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid
PubChem CID22882255
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name(2R,4S,5S)-5-amino-9-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid
SMILESC[C@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C21H32N2O4/c1-14(20(26)27)11-18(24)16(22)12-21(2,3)13-19(25)23-10-6-8-15-7-4-5-9-17(15)23/h4-5,7,9,14,16,18,24H,6,8,10-13,22H2,1-3H3,(H,26,27)/t14-,16+,18+/m1/s1
InChIKeyJYTWZOWRRLKIAG-HFTRVMKXSA-N
XLogP2.57
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-9-(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-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid (CID 22882255) is (2R,4S,5S)-5-amino-9-(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-(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-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid is C[C@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1CCCc2ccccc21)C(=O)O.
What is the InChIKey of (2R,4S,5S)-5-amino-9-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid?
The InChIKey is JYTWZOWRRLKIAG-HFTRVMKXSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-14(20(26)27)11-18(24)16(22)12-21(2,3)13-19(25)23-10-6-8-15-7-4-5-9-17(15)23/h4-5,7,9,14,16,18,24H,6,8,10-13,22H2,1-3H3,(H,26,27)/t14-,16+,18+/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-9-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid?
(2R,4S,5S)-5-amino-9-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid has a molecular weight of 376.50 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-9-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid is sourced from PubChem (CID 22882255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).