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

C19H34N2O5S — CID 70446088

IUPAC2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-hexylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCSC[C@@H](C(=O)OCC)N1CCCC1(C(=O)O)C(=O)C(C)N
InChIInChI=1S/C19H34N2O5S/c1-4-6-7-8-12-27-13-15(17(23)26-5-2)21-11-9-10-19(21,18(24)25)16(22)14(3)20/h14-15H,4-13,20H2,1-3H3,(H,24,25)/t14?,15-,19?/m0/s1
InChIKeySGFRENFZQXWSOV-HVEKOLDVSA-N
MW402.56 g/mol
LogP2.07
Rot. Bonds13

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

2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-hexylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 70446088) has the molecular formula C19H34N2O5S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-hexylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-hexylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID70446088
Molecular FormulaC19H34N2O5S
Molecular Weight402.56 g/mol
Exact Mass402.22
IUPAC Name2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-hexylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCSC[C@@H](C(=O)OCC)N1CCCC1(C(=O)O)C(=O)C(C)N
InChIInChI=1S/C19H34N2O5S/c1-4-6-7-8-12-27-13-15(17(23)26-5-2)21-11-9-10-19(21,18(24)25)16(22)14(3)20/h14-15H,4-13,20H2,1-3H3,(H,24,25)/t14?,15-,19?/m0/s1
InChIKeySGFRENFZQXWSOV-HVEKOLDVSA-N
XLogP2.07
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-hexylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-hexylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid (CID 70446088) is 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-hexylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-hexylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-hexylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid is CCCCCCSC[C@@H](C(=O)OCC)N1CCCC1(C(=O)O)C(=O)C(C)N.
What is the InChIKey of 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-hexylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is SGFRENFZQXWSOV-HVEKOLDVSA-N. The full InChI is InChI=1S/C19H34N2O5S/c1-4-6-7-8-12-27-13-15(17(23)26-5-2)21-11-9-10-19(21,18(24)25)16(22)14(3)20/h14-15H,4-13,20H2,1-3H3,(H,24,25)/t14?,15-,19?/m0/s1.
What are the key properties of 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-hexylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-hexylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 402.56 g/mol, XLogP of 2.07, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-hexylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70446088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).