2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylpropanamide

C9H17N3O3S — CID 20704195

IUPAC2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylpropanamide
SMILESCC(=O)NCCNC(=O)CSC(C)C(N)=O
InChIInChI=1S/C9H17N3O3S/c1-6(9(10)15)16-5-8(14)12-4-3-11-7(2)13/h6H,3-5H2,1-2H3,(H2,10,15)(H,11,13)(H,12,14)
InChIKeyILZBMEARVAMQPE-UHFFFAOYSA-N
MW247.32 g/mol
LogP-1.15
Rot. Bonds7

About 2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylpropanamide

2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 20704195) has the molecular formula C9H17N3O3S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound Name2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylpropanamide
PubChem CID20704195
Molecular FormulaC9H17N3O3S
Molecular Weight247.32 g/mol
Exact Mass247.10
IUPAC Name2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylpropanamide
SMILESCC(=O)NCCNC(=O)CSC(C)C(N)=O
InChIInChI=1S/C9H17N3O3S/c1-6(9(10)15)16-5-8(14)12-4-3-11-7(2)13/h6H,3-5H2,1-2H3,(H2,10,15)(H,11,13)(H,12,14)
InChIKeyILZBMEARVAMQPE-UHFFFAOYSA-N
XLogP-1.15
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of 2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylpropanamide (CID 20704195) is 2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for 2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for 2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylpropanamide is CC(=O)NCCNC(=O)CSC(C)C(N)=O.
What is the InChIKey of 2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is ILZBMEARVAMQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3S/c1-6(9(10)15)16-5-8(14)12-4-3-11-7(2)13/h6H,3-5H2,1-2H3,(H2,10,15)(H,11,13)(H,12,14).
What are the key properties of 2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylpropanamide?
2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 247.32 g/mol, XLogP of -1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 20704195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).