(2S)-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid

C18H27NO2 — CID 125044392

IUPAC(2S)-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)N1c2cc(C)c(C)cc2[C@H](C)CC1(C)C
InChIInChI=1S/C18H27NO2/c1-7-15(17(20)21)19-16-9-12(3)11(2)8-14(16)13(4)10-18(19,5)6/h8-9,13,15H,7,10H2,1-6H3,(H,20,21)/t13-,15+/m1/s1
InChIKeyDJMCBHDNQVGZOV-HIFRSBDPSA-N
MW289.42 g/mol
LogP4.26
Rot. Bonds3

About (2S)-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid

(2S)-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid (PubChem CID 125044392) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (2S)-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid
PubChem CID125044392
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(2S)-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)N1c2cc(C)c(C)cc2[C@H](C)CC1(C)C
InChIInChI=1S/C18H27NO2/c1-7-15(17(20)21)19-16-9-12(3)11(2)8-14(16)13(4)10-18(19,5)6/h8-9,13,15H,7,10H2,1-6H3,(H,20,21)/t13-,15+/m1/s1
InChIKeyDJMCBHDNQVGZOV-HIFRSBDPSA-N
XLogP4.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid with MolForge

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Related Compounds

(2R)-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]propanoic acid
CID 125044340
(2S)-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]propanoic acid
CID 125044341
(2S)-3-methyl-2-[(4S)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid
CID 125044601
2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinoline-6-carboxylic acid
CID 133202967
(2R)-2-[(4R)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]butanehydrazide
CID 125044444
(2S)-2-[(4R)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]hexanoic acid
CID 125044403
methyl 2-methyl-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]propanoate
CID 125044510
(2R)-2-[(4R)-2,2,4,8-tetramethyl-3,4-dihydroquinolin-1-yl]hexanoic acid
CID 125044487
2-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butanehydrazide
CID 132649720
(4R)-N-cyclohexyl-2,2,4,6,7-pentamethyl-3,4-dihydroquinoline-1-carboxamide
CID 6546924
2-(8-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)pentanoic acid
CID 132650285
(4S)-2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinoline-6-carbaldehyde
CID 99130484

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid (CID 125044392) is (2S)-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid is CC[C@@H](C(=O)O)N1c2cc(C)c(C)cc2[C@H](C)CC1(C)C.
What is the InChIKey of (2S)-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid?
The InChIKey is DJMCBHDNQVGZOV-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H27NO2/c1-7-15(17(20)21)19-16-9-12(3)11(2)8-14(16)13(4)10-18(19,5)6/h8-9,13,15H,7,10H2,1-6H3,(H,20,21)/t13-,15+/m1/s1.
What are the key properties of (2S)-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid?
(2S)-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid has a molecular weight of 289.42 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid is sourced from PubChem (CID 125044392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).