1-[2-methyl-3-[(E)-3-naphthalen-2-yloxy-3-oxoprop-1-enyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C22H23NO5S — CID 102592394

IUPAC1-[2-methyl-3-[(E)-3-naphthalen-2-yloxy-3-oxoprop-1-enyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(CS/C=C/C(=O)Oc1ccc2ccccc2c1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C22H23NO5S/c1-15(21(25)23-11-4-7-19(23)22(26)27)14-29-12-10-20(24)28-18-9-8-16-5-2-3-6-17(16)13-18/h2-3,5-6,8-10,12-13,15,19H,4,7,11,14H2,1H3,(H,26,27)/b12-10+
InChIKeyVUZIDLUZDCBPRP-ZRDIBKRKSA-N
MW413.50 g/mol
LogP3.70
Rot. Bonds7

About 1-[2-methyl-3-[(E)-3-naphthalen-2-yloxy-3-oxoprop-1-enyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

1-[2-methyl-3-[(E)-3-naphthalen-2-yloxy-3-oxoprop-1-enyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 102592394) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-[2-methyl-3-[(E)-3-naphthalen-2-yloxy-3-oxoprop-1-enyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-methyl-3-[(E)-3-naphthalen-2-yloxy-3-oxoprop-1-enyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID102592394
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name1-[2-methyl-3-[(E)-3-naphthalen-2-yloxy-3-oxoprop-1-enyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(CS/C=C/C(=O)Oc1ccc2ccccc2c1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C22H23NO5S/c1-15(21(25)23-11-4-7-19(23)22(26)27)14-29-12-10-20(24)28-18-9-8-16-5-2-3-6-17(16)13-18/h2-3,5-6,8-10,12-13,15,19H,4,7,11,14H2,1H3,(H,26,27)/b12-10+
InChIKeyVUZIDLUZDCBPRP-ZRDIBKRKSA-N
XLogP3.70
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(2R)-2-methyl-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 59901710
1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152
(2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12945202
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11742416
(2S)-1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365455
(2S)-1-[(2S)-2-(3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 92920729
(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 10508341
1-(2-methyl-4-phenoxybutanoyl)piperidine-2-carboxylic acid
CID 119176352
(2S)-1-[(2S)-3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 97302026
(2R)-1-[(2S)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 71589786
(2R)-1-[(2R)-4-(2-fluorophenyl)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 124692471
(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10060528

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-[(E)-3-naphthalen-2-yloxy-3-oxoprop-1-enyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-methyl-3-[(E)-3-naphthalen-2-yloxy-3-oxoprop-1-enyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 102592394) is 1-[2-methyl-3-[(E)-3-naphthalen-2-yloxy-3-oxoprop-1-enyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-methyl-3-[(E)-3-naphthalen-2-yloxy-3-oxoprop-1-enyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-methyl-3-[(E)-3-naphthalen-2-yloxy-3-oxoprop-1-enyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is CC(CS/C=C/C(=O)Oc1ccc2ccccc2c1)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-methyl-3-[(E)-3-naphthalen-2-yloxy-3-oxoprop-1-enyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VUZIDLUZDCBPRP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-15(21(25)23-11-4-7-19(23)22(26)27)14-29-12-10-20(24)28-18-9-8-16-5-2-3-6-17(16)13-18/h2-3,5-6,8-10,12-13,15,19H,4,7,11,14H2,1H3,(H,26,27)/b12-10+.
What are the key properties of 1-[2-methyl-3-[(E)-3-naphthalen-2-yloxy-3-oxoprop-1-enyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
1-[2-methyl-3-[(E)-3-naphthalen-2-yloxy-3-oxoprop-1-enyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 413.50 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-[(E)-3-naphthalen-2-yloxy-3-oxoprop-1-enyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102592394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).