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

C20H34N2O5S2 — CID 70356495

IUPAC2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@H](CSCCSC1CCCC1)N1CCCC1(C(=O)O)C(=O)C(C)N
InChIInChI=1S/C20H34N2O5S2/c1-3-27-18(24)16(13-28-11-12-29-15-7-4-5-8-15)22-10-6-9-20(22,19(25)26)17(23)14(2)21/h14-16H,3-13,21H2,1-2H3,(H,25,26)/t14?,16-,20?/m0/s1
InChIKeyQLEIAFOVMRMVKV-FXUPRZHBSA-N
MW446.64 g/mol
LogP2.16
Rot. Bonds12

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

2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 70356495) has the molecular formula C20H34N2O5S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID70356495
Molecular FormulaC20H34N2O5S2
Molecular Weight446.64 g/mol
Exact Mass446.19
IUPAC Name2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@H](CSCCSC1CCCC1)N1CCCC1(C(=O)O)C(=O)C(C)N
InChIInChI=1S/C20H34N2O5S2/c1-3-27-18(24)16(13-28-11-12-29-15-7-4-5-8-15)22-10-6-9-20(22,19(25)26)17(23)14(2)21/h14-16H,3-13,21H2,1-2H3,(H,25,26)/t14?,16-,20?/m0/s1
InChIKeyQLEIAFOVMRMVKV-FXUPRZHBSA-N
XLogP2.16
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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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-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
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-heptylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
CID 70446114
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
2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-heptylsulfanylethyl]pyrrolidine-2-carboxylic acid
CID 70446153

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid (CID 70356495) is 2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid is CCOC(=O)[C@H](CSCCSC1CCCC1)N1CCCC1(C(=O)O)C(=O)C(C)N.
What is the InChIKey of 2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is QLEIAFOVMRMVKV-FXUPRZHBSA-N. The full InChI is InChI=1S/C20H34N2O5S2/c1-3-27-18(24)16(13-28-11-12-29-15-7-4-5-8-15)22-10-6-9-20(22,19(25)26)17(23)14(2)21/h14-16H,3-13,21H2,1-2H3,(H,25,26)/t14?,16-,20?/m0/s1.
What are the key properties of 2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 446.64 g/mol, XLogP of 2.16, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70356495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).