2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-1-oxo-3-pentylsulfanylpropan-2-yl]pyrrolidine-2-carboxylic acid

C18H32N2O5S — CID 70385952

IUPAC2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-1-oxo-3-pentylsulfanylpropan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCCCCSC[C@@H](C(=O)OCC)N1CCCC1(C(=O)O)C(=O)C(C)N
InChIInChI=1S/C18H32N2O5S/c1-4-6-7-11-26-12-14(16(22)25-5-2)20-10-8-9-18(20,17(23)24)15(21)13(3)19/h13-14H,4-12,19H2,1-3H3,(H,23,24)/t13?,14-,18?/m0/s1
InChIKeyHTQRHMLCTORDLT-FVRSWCFKSA-N
MW388.53 g/mol
LogP1.68
Rot. Bonds12

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

2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-1-oxo-3-pentylsulfanylpropan-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 70385952) has the molecular formula C18H32N2O5S and a molecular weight of 388.53 g/mol. Its IUPAC name is 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-1-oxo-3-pentylsulfanylpropan-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-1-oxo-3-pentylsulfanylpropan-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID70385952
Molecular FormulaC18H32N2O5S
Molecular Weight388.53 g/mol
Exact Mass388.20
IUPAC Name2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-1-oxo-3-pentylsulfanylpropan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCCCCSC[C@@H](C(=O)OCC)N1CCCC1(C(=O)O)C(=O)C(C)N
InChIInChI=1S/C18H32N2O5S/c1-4-6-7-11-26-12-14(16(22)25-5-2)20-10-8-9-18(20,17(23)24)15(21)13(3)19/h13-14H,4-12,19H2,1-3H3,(H,23,24)/t13?,14-,18?/m0/s1
InChIKeyHTQRHMLCTORDLT-FVRSWCFKSA-N
XLogP1.68
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 51.68
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'}

Analyze 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-1-oxo-3-pentylsulfanylpropan-2-yl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-1-oxo-3-pentylsulfanylpropan-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-1-oxo-3-pentylsulfanylpropan-2-yl]pyrrolidine-2-carboxylic acid (CID 70385952) is 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-1-oxo-3-pentylsulfanylpropan-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-1-oxo-3-pentylsulfanylpropan-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-1-oxo-3-pentylsulfanylpropan-2-yl]pyrrolidine-2-carboxylic acid is CCCCCSC[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-1-oxo-3-pentylsulfanylpropan-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is HTQRHMLCTORDLT-FVRSWCFKSA-N. The full InChI is InChI=1S/C18H32N2O5S/c1-4-6-7-11-26-12-14(16(22)25-5-2)20-10-8-9-18(20,17(23)24)15(21)13(3)19/h13-14H,4-12,19H2,1-3H3,(H,23,24)/t13?,14-,18?/m0/s1.
What are the key properties of 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-1-oxo-3-pentylsulfanylpropan-2-yl]pyrrolidine-2-carboxylic acid?
2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-1-oxo-3-pentylsulfanylpropan-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 388.53 g/mol, XLogP of 1.68, 12 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-1-oxo-3-pentylsulfanylpropan-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70385952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).