(2S)-1-[3-(4-methoxybenzoyl)sulfanyl-2-methylpropyl]pyrrolidine-2-carboxylic acid

C17H23NO4S — CID 88614195

IUPAC(2S)-1-[3-(4-methoxybenzoyl)sulfanyl-2-methylpropyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=O)SCC(C)CN2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C17H23NO4S/c1-12(10-18-9-3-4-15(18)16(19)20)11-23-17(21)13-5-7-14(22-2)8-6-13/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,19,20)/t12?,15-/m0/s1
InChIKeyLSFLITPWXVLJOH-CVRLYYSRSA-N
MW337.44 g/mol
LogP2.75
Rot. Bonds7

About (2S)-1-[3-(4-methoxybenzoyl)sulfanyl-2-methylpropyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-(4-methoxybenzoyl)sulfanyl-2-methylpropyl]pyrrolidine-2-carboxylic acid (PubChem CID 88614195) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is (2S)-1-[3-(4-methoxybenzoyl)sulfanyl-2-methylpropyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(4-methoxybenzoyl)sulfanyl-2-methylpropyl]pyrrolidine-2-carboxylic acid
PubChem CID88614195
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name(2S)-1-[3-(4-methoxybenzoyl)sulfanyl-2-methylpropyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=O)SCC(C)CN2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C17H23NO4S/c1-12(10-18-9-3-4-15(18)16(19)20)11-23-17(21)13-5-7-14(22-2)8-6-13/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,19,20)/t12?,15-/m0/s1
InChIKeyLSFLITPWXVLJOH-CVRLYYSRSA-N
XLogP2.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.75
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

(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441727
(2S)-1-(2-methyl-4-naphthalen-2-yl-3,4-dioxobutyl)pyrrolidine-2-carboxylic acid
CID 70595979
(2S)-1-(4-methoxybenzenecarbothioyl)pyrrolidine-2-carboxylic acid
CID 102501932
(2S)-1-[3-(4-methoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 119910408
(2S)-1-(2-methylpropyl)pyrrolidine-2-carboxylic acid;sulfane
CID 160932725
(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 90114938
(2S)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038742
(2S)-1-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-2-carboxylic acid
CID 122038699
1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 43092846
(2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11773841
1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056433

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(4-methoxybenzoyl)sulfanyl-2-methylpropyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(4-methoxybenzoyl)sulfanyl-2-methylpropyl]pyrrolidine-2-carboxylic acid (CID 88614195) is (2S)-1-[3-(4-methoxybenzoyl)sulfanyl-2-methylpropyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(4-methoxybenzoyl)sulfanyl-2-methylpropyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(4-methoxybenzoyl)sulfanyl-2-methylpropyl]pyrrolidine-2-carboxylic acid is COc1ccc(C(=O)SCC(C)CN2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-[3-(4-methoxybenzoyl)sulfanyl-2-methylpropyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LSFLITPWXVLJOH-CVRLYYSRSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-12(10-18-9-3-4-15(18)16(19)20)11-23-17(21)13-5-7-14(22-2)8-6-13/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,19,20)/t12?,15-/m0/s1.
What are the key properties of (2S)-1-[3-(4-methoxybenzoyl)sulfanyl-2-methylpropyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-(4-methoxybenzoyl)sulfanyl-2-methylpropyl]pyrrolidine-2-carboxylic acid has a molecular weight of 337.44 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(4-methoxybenzoyl)sulfanyl-2-methylpropyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88614195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).