(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid

C16H19NO4S — CID 13336755

IUPAC(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N1c2ccccc2CC[C@H]1C(=O)O
InChIInChI=1S/C16H19NO4S/c1-10(9-22-11(2)18)15(19)17-13-6-4-3-5-12(13)7-8-14(17)16(20)21/h3-6,10,14H,7-9H2,1-2H3,(H,20,21)/t10-,14+/m1/s1
InChIKeyMLTHRSXNHNOVQM-YGRLFVJLSA-N
MW321.40 g/mol
LogP2.33
Rot. Bonds4

About (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid

(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid (PubChem CID 13336755) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
PubChem CID13336755
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N1c2ccccc2CC[C@H]1C(=O)O
InChIInChI=1S/C16H19NO4S/c1-10(9-22-11(2)18)15(19)17-13-6-4-3-5-12(13)7-8-14(17)16(20)21/h3-6,10,14H,7-9H2,1-2H3,(H,20,21)/t10-,14+/m1/s1
InChIKeyMLTHRSXNHNOVQM-YGRLFVJLSA-N
XLogP2.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-methyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 54062385
(2S)-1-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13336748
(2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 135350886
1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 13105676
(2R)-1-(2-benzoylsulfanylacetyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 92982822
(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13176835
(2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105688
ethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate
CID 57272025
ethyl 1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate
CID 57054254
(2R)-1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 67873825
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 78967658
(2S)-1-(2-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61160187

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid (CID 13336755) is (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid is CC(=O)SC[C@@H](C)C(=O)N1c2ccccc2CC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The InChIKey is MLTHRSXNHNOVQM-YGRLFVJLSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-10(9-22-11(2)18)15(19)17-13-6-4-3-5-12(13)7-8-14(17)16(20)21/h3-6,10,14H,7-9H2,1-2H3,(H,20,21)/t10-,14+/m1/s1.
What are the key properties of (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid?
(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 13336755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).