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

C19H29NO2 — CID 125044601

IUPAC(2S)-3-methyl-2-[(4S)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid
SMILESCc1cc2c(cc1C)N([C@H](C(=O)O)C(C)C)C(C)(C)C[C@@H]2C
InChIInChI=1S/C19H29NO2/c1-11(2)17(18(21)22)20-16-9-13(4)12(3)8-15(16)14(5)10-19(20,6)7/h8-9,11,14,17H,10H2,1-7H3,(H,21,22)/t14-,17-/m0/s1
InChIKeyNJMUHVOSRYZCCW-YOEHRIQHSA-N
MW303.45 g/mol
LogP4.50
Rot. Bonds3

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

(2S)-3-methyl-2-[(4S)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid (PubChem CID 125044601) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(4S)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(4S)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid
PubChem CID125044601
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(2S)-3-methyl-2-[(4S)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid
SMILESCc1cc2c(cc1C)N([C@H](C(=O)O)C(C)C)C(C)(C)C[C@@H]2C
InChIInChI=1S/C19H29NO2/c1-11(2)17(18(21)22)20-16-9-13(4)12(3)8-15(16)14(5)10-19(20,6)7/h8-9,11,14,17H,10H2,1-7H3,(H,21,22)/t14-,17-/m0/s1
InChIKeyNJMUHVOSRYZCCW-YOEHRIQHSA-N
XLogP4.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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

Launch Full Analysis

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)-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid
CID 125044392
2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinoline-6-carboxylic acid
CID 133202967
methyl 2-methyl-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]propanoate
CID 125044510
methyl (2R)-2-[(4R)-6-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-3-methylbutanoate
CID 125044410
2-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propanoic acid
CID 133219822
(4R)-N-cyclohexyl-2,2,4,6,7-pentamethyl-3,4-dihydroquinoline-1-carboxamide
CID 6546924
1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carboxylic acid
CID 66490899
5-[2-(2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl)ethynylsulfanyl]benzene-1,3-dicarboxylic acid
CID 59942886
(2S)-2-[(4R)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]hexanoic acid
CID 125044403
4-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170674

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(4S)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(4S)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid (CID 125044601) is (2S)-3-methyl-2-[(4S)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(4S)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(4S)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid is Cc1cc2c(cc1C)N([C@H](C(=O)O)C(C)C)C(C)(C)C[C@@H]2C.
What is the InChIKey of (2S)-3-methyl-2-[(4S)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid?
The InChIKey is NJMUHVOSRYZCCW-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H29NO2/c1-11(2)17(18(21)22)20-16-9-13(4)12(3)8-15(16)14(5)10-19(20,6)7/h8-9,11,14,17H,10H2,1-7H3,(H,21,22)/t14-,17-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(4S)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid?
(2S)-3-methyl-2-[(4S)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid has a molecular weight of 303.45 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(4S)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid is sourced from PubChem (CID 125044601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).