2-(4-acetamido-2-amino-2-formylpentyl)sulfanylethyl 4-ethenylbenzoate

C19H26N2O4S — CID 58875495

IUPAC2-(4-acetamido-2-amino-2-formylpentyl)sulfanylethyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCCSCC(N)(C=O)CC(C)NC(C)=O)cc1
InChIInChI=1S/C19H26N2O4S/c1-4-16-5-7-17(8-6-16)18(24)25-9-10-26-13-19(20,12-22)11-14(2)21-15(3)23/h4-8,12,14H,1,9-11,13,20H2,2-3H3,(H,21,23)
InChIKeyXHKXTARGEGBELV-UHFFFAOYSA-N
MW378.49 g/mol
LogP2.03
Rot. Bonds11

About 2-(4-acetamido-2-amino-2-formylpentyl)sulfanylethyl 4-ethenylbenzoate

2-(4-acetamido-2-amino-2-formylpentyl)sulfanylethyl 4-ethenylbenzoate (PubChem CID 58875495) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 2-(4-acetamido-2-amino-2-formylpentyl)sulfanylethyl 4-ethenylbenzoate.

Molecular Properties

Compound Name2-(4-acetamido-2-amino-2-formylpentyl)sulfanylethyl 4-ethenylbenzoate
PubChem CID58875495
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name2-(4-acetamido-2-amino-2-formylpentyl)sulfanylethyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCCSCC(N)(C=O)CC(C)NC(C)=O)cc1
InChIInChI=1S/C19H26N2O4S/c1-4-16-5-7-17(8-6-16)18(24)25-9-10-26-13-19(20,12-22)11-14(2)21-15(3)23/h4-8,12,14H,1,9-11,13,20H2,2-3H3,(H,21,23)
InChIKeyXHKXTARGEGBELV-UHFFFAOYSA-N
XLogP2.03
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamido-2-amino-2-formylpentyl)sulfanylethyl 4-ethenylbenzoate?
The IUPAC name of 2-(4-acetamido-2-amino-2-formylpentyl)sulfanylethyl 4-ethenylbenzoate (CID 58875495) is 2-(4-acetamido-2-amino-2-formylpentyl)sulfanylethyl 4-ethenylbenzoate.
What is the SMILES notation for 2-(4-acetamido-2-amino-2-formylpentyl)sulfanylethyl 4-ethenylbenzoate?
The canonical SMILES for 2-(4-acetamido-2-amino-2-formylpentyl)sulfanylethyl 4-ethenylbenzoate is C=Cc1ccc(C(=O)OCCSCC(N)(C=O)CC(C)NC(C)=O)cc1.
What is the InChIKey of 2-(4-acetamido-2-amino-2-formylpentyl)sulfanylethyl 4-ethenylbenzoate?
The InChIKey is XHKXTARGEGBELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-4-16-5-7-17(8-6-16)18(24)25-9-10-26-13-19(20,12-22)11-14(2)21-15(3)23/h4-8,12,14H,1,9-11,13,20H2,2-3H3,(H,21,23).
What are the key properties of 2-(4-acetamido-2-amino-2-formylpentyl)sulfanylethyl 4-ethenylbenzoate?
2-(4-acetamido-2-amino-2-formylpentyl)sulfanylethyl 4-ethenylbenzoate has a molecular weight of 378.49 g/mol, XLogP of 2.03, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamido-2-amino-2-formylpentyl)sulfanylethyl 4-ethenylbenzoate is sourced from PubChem (CID 58875495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).