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

C20H36N2O5S — CID 70446114

IUPAC2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCSC[C@@H](C(=O)OCC)N1CCCC1(C(=O)O)C(=O)C(C)N
InChIInChI=1S/C20H36N2O5S/c1-4-6-7-8-9-13-28-14-16(18(24)27-5-2)22-12-10-11-20(22,19(25)26)17(23)15(3)21/h15-16H,4-14,21H2,1-3H3,(H,25,26)/t15?,16-,20?/m0/s1
InChIKeyGOFRKMUIKGRVQX-NGEICVOHSA-N
MW416.58 g/mol
LogP2.46
Rot. Bonds14

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

2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 70446114) has the molecular formula C20H36N2O5S and a molecular weight of 416.58 g/mol. Its IUPAC name is 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID70446114
Molecular FormulaC20H36N2O5S
Molecular Weight416.58 g/mol
Exact Mass416.23
IUPAC Name2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCSC[C@@H](C(=O)OCC)N1CCCC1(C(=O)O)C(=O)C(C)N
InChIInChI=1S/C20H36N2O5S/c1-4-6-7-8-9-13-28-14-16(18(24)27-5-2)22-12-10-11-20(22,19(25)26)17(23)15(3)21/h15-16H,4-14,21H2,1-3H3,(H,25,26)/t15?,16-,20?/m0/s1
InChIKeyGOFRKMUIKGRVQX-NGEICVOHSA-N
XLogP2.46
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.58
LogP ≤ 52.46
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-3-heptylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(2-aminopropanoyl)-1-[(2R)-3-(2-butoxyethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
CID 70356449
2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclohexylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
CID 70356493
2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
CID 70356495
2-(2-aminopropanoyl)-1-[(2R)-3-(2-butylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
CID 70356540
2-(2-aminopropanoyl)-1-[(2R)-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
CID 70385900
2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-1-oxo-3-pentylsulfanylpropan-2-yl]pyrrolidine-2-carboxylic acid
CID 70385952
2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-cyclopentylsulfanylethyl]pyrrolidine-2-carboxylic acid
CID 70386015
1-[(2R)-3-(1-adamantylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]-2-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid
CID 70386295
2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-hexylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
CID 70446088
2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-(1-ethoxy-1-oxononan-2-yl)sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
CID 70446092
2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-(1-ethoxy-1-oxooctan-2-yl)sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
CID 70446131
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid (CID 70446114) is 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid is CCCCCCCSC[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-heptylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is GOFRKMUIKGRVQX-NGEICVOHSA-N. The full InChI is InChI=1S/C20H36N2O5S/c1-4-6-7-8-9-13-28-14-16(18(24)27-5-2)22-12-10-11-20(22,19(25)26)17(23)15(3)21/h15-16H,4-14,21H2,1-3H3,(H,25,26)/t15?,16-,20?/m0/s1.
What are the key properties of 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 416.58 g/mol, XLogP of 2.46, 14 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-heptylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70446114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).