2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxooctan-2-yl]sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid

C23H40N2O7S — CID 70446139

IUPAC2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxooctan-2-yl]sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCCCCC[C@H](SCC(C(=O)OCC)N1CCCC1(C(=O)O)C(=O)C(C)N)C(=O)OCC
InChIInChI=1S/C23H40N2O7S/c1-5-8-9-10-12-18(21(28)32-7-3)33-15-17(20(27)31-6-2)25-14-11-13-23(25,22(29)30)19(26)16(4)24/h16-18H,5-15,24H2,1-4H3,(H,29,30)/t16?,17?,18-,23?/m0/s1
InChIKeyBGJFJUYBQMRDMR-RNBBLLSTSA-N
MW488.65 g/mol
LogP2.39
Rot. Bonds16

About 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxooctan-2-yl]sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid

2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxooctan-2-yl]sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 70446139) has the molecular formula C23H40N2O7S and a molecular weight of 488.65 g/mol. Its IUPAC name is 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxooctan-2-yl]sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxooctan-2-yl]sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID70446139
Molecular FormulaC23H40N2O7S
Molecular Weight488.65 g/mol
Exact Mass488.26
IUPAC Name2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxooctan-2-yl]sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCCCCC[C@H](SCC(C(=O)OCC)N1CCCC1(C(=O)O)C(=O)C(C)N)C(=O)OCC
InChIInChI=1S/C23H40N2O7S/c1-5-8-9-10-12-18(21(28)32-7-3)33-15-17(20(27)31-6-2)25-14-11-13-23(25,22(29)30)19(26)16(4)24/h16-18H,5-15,24H2,1-4H3,(H,29,30)/t16?,17?,18-,23?/m0/s1
InChIKeyBGJFJUYBQMRDMR-RNBBLLSTSA-N
XLogP2.39
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxooctan-2-yl]sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxooctan-2-yl]sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid (CID 70446139) is 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxooctan-2-yl]sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxooctan-2-yl]sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxooctan-2-yl]sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid is CCCCCC[C@H](SCC(C(=O)OCC)N1CCCC1(C(=O)O)C(=O)C(C)N)C(=O)OCC.
What is the InChIKey of 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxooctan-2-yl]sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is BGJFJUYBQMRDMR-RNBBLLSTSA-N. The full InChI is InChI=1S/C23H40N2O7S/c1-5-8-9-10-12-18(21(28)32-7-3)33-15-17(20(27)31-6-2)25-14-11-13-23(25,22(29)30)19(26)16(4)24/h16-18H,5-15,24H2,1-4H3,(H,29,30)/t16?,17?,18-,23?/m0/s1.
What are the key properties of 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxooctan-2-yl]sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxooctan-2-yl]sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 488.65 g/mol, XLogP of 2.39, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxooctan-2-yl]sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70446139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).