(2-amino-2-oxoethyl) 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate

C19H26N2O4S — CID 9206850

IUPAC(2-amino-2-oxoethyl) 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate
SMILESNC(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1
InChIInChI=1S/C19H26N2O4S/c20-17(22)12-25-19(24)15-10-6-7-11-16(15)26-13-18(23)21-14-8-4-2-1-3-5-9-14/h6-7,10-11,14H,1-5,8-9,12-13H2,(H2,20,22)(H,21,23)
InChIKeyAUSKWULBIWMNTH-UHFFFAOYSA-N
MW378.49 g/mol
LogP2.65
Rot. Bonds7

About (2-amino-2-oxoethyl) 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate

(2-amino-2-oxoethyl) 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 9206850) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID9206850
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name(2-amino-2-oxoethyl) 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate
SMILESNC(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1
InChIInChI=1S/C19H26N2O4S/c20-17(22)12-25-19(24)15-10-6-7-11-16(15)26-13-18(23)21-14-8-4-2-1-3-5-9-14/h6-7,10-11,14H,1-5,8-9,12-13H2,(H2,20,22)(H,21,23)
InChIKeyAUSKWULBIWMNTH-UHFFFAOYSA-N
XLogP2.65
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of (2-amino-2-oxoethyl) 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate (CID 9206850) is (2-amino-2-oxoethyl) 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate is NC(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1.
What is the InChIKey of (2-amino-2-oxoethyl) 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is AUSKWULBIWMNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c20-17(22)12-25-19(24)15-10-6-7-11-16(15)26-13-18(23)21-14-8-4-2-1-3-5-9-14/h6-7,10-11,14H,1-5,8-9,12-13H2,(H2,20,22)(H,21,23).
What are the key properties of (2-amino-2-oxoethyl) 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate?
(2-amino-2-oxoethyl) 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 378.49 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 9206850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).