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

C21H38N2O5S — CID 70446644

IUPAC2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-octylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCSC[C@@H](C(=O)OCC)N1CCCC1(C(=O)O)C(=O)C(C)N
InChIInChI=1S/C21H38N2O5S/c1-4-6-7-8-9-10-14-29-15-17(19(25)28-5-2)23-13-11-12-21(23,20(26)27)18(24)16(3)22/h16-17H,4-15,22H2,1-3H3,(H,26,27)/t16?,17-,21?/m0/s1
InChIKeyCQJUOVHQPKTPKE-BATSVXPKSA-N
MW430.61 g/mol
LogP2.85
Rot. Bonds15

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

2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-octylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 70446644) has the molecular formula C21H38N2O5S and a molecular weight of 430.61 g/mol. Its IUPAC name is 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-octylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-octylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID70446644
Molecular FormulaC21H38N2O5S
Molecular Weight430.61 g/mol
Exact Mass430.25
IUPAC Name2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-octylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCSC[C@@H](C(=O)OCC)N1CCCC1(C(=O)O)C(=O)C(C)N
InChIInChI=1S/C21H38N2O5S/c1-4-6-7-8-9-10-14-29-15-17(19(25)28-5-2)23-13-11-12-21(23,20(26)27)18(24)16(3)22/h16-17H,4-15,22H2,1-3H3,(H,26,27)/t16?,17-,21?/m0/s1
InChIKeyCQJUOVHQPKTPKE-BATSVXPKSA-N
XLogP2.85
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 52.85
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-octylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-octylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid (CID 70446644) is 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-octylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-octylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-octylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid is CCCCCCCCSC[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-octylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is CQJUOVHQPKTPKE-BATSVXPKSA-N. The full InChI is InChI=1S/C21H38N2O5S/c1-4-6-7-8-9-10-14-29-15-17(19(25)28-5-2)23-13-11-12-21(23,20(26)27)18(24)16(3)22/h16-17H,4-15,22H2,1-3H3,(H,26,27)/t16?,17-,21?/m0/s1.
What are the key properties of 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-octylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-octylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 430.61 g/mol, XLogP of 2.85, 15 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-octylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70446644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).