2,2-dimethyl-3-[(2R,3S)-2-methyl-1-phenylmethoxycarbonylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid

C23H27NO6S — CID 134265868

IUPAC2,2-dimethyl-3-[(2R,3S)-2-methyl-1-phenylmethoxycarbonylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid
SMILESC[C@@H]1[C@H](CC(C)(C)C(=O)O)Cc2ccccc2N1S(=O)(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C23H27NO6S/c1-16-19(14-23(2,3)21(25)26)13-18-11-7-8-12-20(18)24(16)31(28,29)22(27)30-15-17-9-5-4-6-10-17/h4-12,16,19H,13-15H2,1-3H3,(H,25,26)/t16-,19+/m1/s1
InChIKeyRYLJVOHQQXSVBU-APWZRJJASA-N
MW445.54 g/mol
LogP4.22
Rot. Bonds6

About 2,2-dimethyl-3-[(2R,3S)-2-methyl-1-phenylmethoxycarbonylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid

2,2-dimethyl-3-[(2R,3S)-2-methyl-1-phenylmethoxycarbonylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid (PubChem CID 134265868) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2R,3S)-2-methyl-1-phenylmethoxycarbonylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2R,3S)-2-methyl-1-phenylmethoxycarbonylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid
PubChem CID134265868
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Name2,2-dimethyl-3-[(2R,3S)-2-methyl-1-phenylmethoxycarbonylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid
SMILESC[C@@H]1[C@H](CC(C)(C)C(=O)O)Cc2ccccc2N1S(=O)(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C23H27NO6S/c1-16-19(14-23(2,3)21(25)26)13-18-11-7-8-12-20(18)24(16)31(28,29)22(27)30-15-17-9-5-4-6-10-17/h4-12,16,19H,13-15H2,1-3H3,(H,25,26)/t16-,19+/m1/s1
InChIKeyRYLJVOHQQXSVBU-APWZRJJASA-N
XLogP4.22
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

benzyl [(3R)-3-acetamido-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate
CID 134265889
2,2-dimethyl-3-[(3S)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid
CID 157401411
benzyl [(2S,3R)-3-methyl-2-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate
CID 134450695
(2S)-1-phenylmethoxycarbonylsulfonyl-2-(trifluoromethyl)-2H-quinoline-3-carboxylic acid
CID 134265867
benzyl [(2R)-3-(acetamidomethyl)-2-methyl-2H-quinolin-1-yl]sulfonylformate
CID 134265864
benzyl [3-(imidazol-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate
CID 134450693
(2S)-1-tert-butylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 55232020
3-(3-amino-3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylpropanoic acid
CID 79621871
benzyl 3-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54108508
(4-methoxyphenyl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 16578218
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
benzyl carbamate;1-[(2R,3R)-2-(fluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 144701952

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2R,3S)-2-methyl-1-phenylmethoxycarbonylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(2R,3S)-2-methyl-1-phenylmethoxycarbonylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid (CID 134265868) is 2,2-dimethyl-3-[(2R,3S)-2-methyl-1-phenylmethoxycarbonylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(2R,3S)-2-methyl-1-phenylmethoxycarbonylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(2R,3S)-2-methyl-1-phenylmethoxycarbonylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid is C[C@@H]1[C@H](CC(C)(C)C(=O)O)Cc2ccccc2N1S(=O)(=O)C(=O)OCc1ccccc1.
What is the InChIKey of 2,2-dimethyl-3-[(2R,3S)-2-methyl-1-phenylmethoxycarbonylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid?
The InChIKey is RYLJVOHQQXSVBU-APWZRJJASA-N. The full InChI is InChI=1S/C23H27NO6S/c1-16-19(14-23(2,3)21(25)26)13-18-11-7-8-12-20(18)24(16)31(28,29)22(27)30-15-17-9-5-4-6-10-17/h4-12,16,19H,13-15H2,1-3H3,(H,25,26)/t16-,19+/m1/s1.
What are the key properties of 2,2-dimethyl-3-[(2R,3S)-2-methyl-1-phenylmethoxycarbonylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid?
2,2-dimethyl-3-[(2R,3S)-2-methyl-1-phenylmethoxycarbonylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid has a molecular weight of 445.54 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2R,3S)-2-methyl-1-phenylmethoxycarbonylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid is sourced from PubChem (CID 134265868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).