1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid

C14H24N2O5S2 — CID 168690443

IUPAC1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCSSCCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C14H24N2O5S2/c1-14(2,3)21-13(20)15-4-6-22-23-7-5-16-9-10(12(18)19)8-11(16)17/h10H,4-9H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyHONLPKBGZUQWHZ-UHFFFAOYSA-N
MW364.49 g/mol
LogP1.83
Rot. Bonds8

About 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690443) has the molecular formula C14H24N2O5S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690443
Molecular FormulaC14H24N2O5S2
Molecular Weight364.49 g/mol
Exact Mass364.11
IUPAC Name1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCSSCCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C14H24N2O5S2/c1-14(2,3)21-13(20)15-4-6-22-23-7-5-16-9-10(12(18)19)8-11(16)17/h10H,4-9H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyHONLPKBGZUQWHZ-UHFFFAOYSA-N
XLogP1.83
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168690443) is 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)NCCSSCCN1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is HONLPKBGZUQWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O5S2/c1-14(2,3)21-13(20)15-4-6-22-23-7-5-16-9-10(12(18)19)8-11(16)17/h10H,4-9H2,1-3H3,(H,15,20)(H,18,19).
What are the key properties of 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 364.49 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).