(2S,4S)-1-prop-2-enoxycarbonyl-4-tritylsulfanylpyrrolidine-2-carboxylic acid

C28H27NO4S — CID 11612560

IUPAC(2S,4S)-1-prop-2-enoxycarbonyl-4-tritylsulfanylpyrrolidine-2-carboxylic acid
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C28H27NO4S/c1-2-18-33-27(32)29-20-24(19-25(29)26(30)31)34-28(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h2-17,24-25H,1,18-20H2,(H,30,31)/t24-,25-/m0/s1
InChIKeyBUFBLXJNTRMJQF-DQEYMECFSA-N
MW473.59 g/mol
LogP5.56
Rot. Bonds8

About (2S,4S)-1-prop-2-enoxycarbonyl-4-tritylsulfanylpyrrolidine-2-carboxylic acid

(2S,4S)-1-prop-2-enoxycarbonyl-4-tritylsulfanylpyrrolidine-2-carboxylic acid (PubChem CID 11612560) has the molecular formula C28H27NO4S and a molecular weight of 473.59 g/mol. Its IUPAC name is (2S,4S)-1-prop-2-enoxycarbonyl-4-tritylsulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-prop-2-enoxycarbonyl-4-tritylsulfanylpyrrolidine-2-carboxylic acid
PubChem CID11612560
Molecular FormulaC28H27NO4S
Molecular Weight473.59 g/mol
Exact Mass473.17
IUPAC Name(2S,4S)-1-prop-2-enoxycarbonyl-4-tritylsulfanylpyrrolidine-2-carboxylic acid
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C28H27NO4S/c1-2-18-33-27(32)29-20-24(19-25(29)26(30)31)34-28(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h2-17,24-25H,1,18-20H2,(H,30,31)/t24-,25-/m0/s1
InChIKeyBUFBLXJNTRMJQF-DQEYMECFSA-N
XLogP5.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-prop-2-enoxycarbonyl-4-tritylsulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-prop-2-enoxycarbonyl-4-tritylsulfanylpyrrolidine-2-carboxylic acid (CID 11612560) is (2S,4S)-1-prop-2-enoxycarbonyl-4-tritylsulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-prop-2-enoxycarbonyl-4-tritylsulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-prop-2-enoxycarbonyl-4-tritylsulfanylpyrrolidine-2-carboxylic acid is C=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-prop-2-enoxycarbonyl-4-tritylsulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is BUFBLXJNTRMJQF-DQEYMECFSA-N. The full InChI is InChI=1S/C28H27NO4S/c1-2-18-33-27(32)29-20-24(19-25(29)26(30)31)34-28(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h2-17,24-25H,1,18-20H2,(H,30,31)/t24-,25-/m0/s1.
What are the key properties of (2S,4S)-1-prop-2-enoxycarbonyl-4-tritylsulfanylpyrrolidine-2-carboxylic acid?
(2S,4S)-1-prop-2-enoxycarbonyl-4-tritylsulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 473.59 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-prop-2-enoxycarbonyl-4-tritylsulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11612560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).