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

C23H36N2O5S — CID 70386295

IUPAC1-[(2R)-3-(1-adamantylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]-2-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@H](CSC12CC3CC(CC(C3)C1)C2)N1CCCC1(C(=O)O)C(=O)C(C)N
InChIInChI=1S/C23H36N2O5S/c1-3-30-20(27)18(25-6-4-5-23(25,21(28)29)19(26)14(2)24)13-31-22-10-15-7-16(11-22)9-17(8-15)12-22/h14-18H,3-13,24H2,1-2H3,(H,28,29)/t14?,15?,16?,17?,18-,22?,23?/m0/s1
InChIKeyBZIIMTGNXMHSML-QDKBJYDESA-N
MW452.62 g/mol
LogP2.46
Rot. Bonds9

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

1-[(2R)-3-(1-adamantylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]-2-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 70386295) has the molecular formula C23H36N2O5S and a molecular weight of 452.62 g/mol. Its IUPAC name is 1-[(2R)-3-(1-adamantylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]-2-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-3-(1-adamantylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]-2-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID70386295
Molecular FormulaC23H36N2O5S
Molecular Weight452.62 g/mol
Exact Mass452.23
IUPAC Name1-[(2R)-3-(1-adamantylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]-2-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@H](CSC12CC3CC(CC(C3)C1)C2)N1CCCC1(C(=O)O)C(=O)C(C)N
InChIInChI=1S/C23H36N2O5S/c1-3-30-20(27)18(25-6-4-5-23(25,21(28)29)19(26)14(2)24)13-31-22-10-15-7-16(11-22)9-17(8-15)12-22/h14-18H,3-13,24H2,1-2H3,(H,28,29)/t14?,15?,16?,17?,18-,22?,23?/m0/s1
InChIKeyBZIIMTGNXMHSML-QDKBJYDESA-N
XLogP2.46
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(1-adamantylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]-2-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2R)-3-(1-adamantylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]-2-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid (CID 70386295) is 1-[(2R)-3-(1-adamantylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]-2-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2R)-3-(1-adamantylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]-2-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2R)-3-(1-adamantylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]-2-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid is CCOC(=O)[C@H](CSC12CC3CC(CC(C3)C1)C2)N1CCCC1(C(=O)O)C(=O)C(C)N.
What is the InChIKey of 1-[(2R)-3-(1-adamantylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]-2-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BZIIMTGNXMHSML-QDKBJYDESA-N. The full InChI is InChI=1S/C23H36N2O5S/c1-3-30-20(27)18(25-6-4-5-23(25,21(28)29)19(26)14(2)24)13-31-22-10-15-7-16(11-22)9-17(8-15)12-22/h14-18H,3-13,24H2,1-2H3,(H,28,29)/t14?,15?,16?,17?,18-,22?,23?/m0/s1.
What are the key properties of 1-[(2R)-3-(1-adamantylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]-2-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid?
1-[(2R)-3-(1-adamantylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]-2-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 452.62 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-(1-adamantylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]-2-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70386295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).