2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid

C9H16N2O4S — CID 19593898

IUPAC2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid
SMILESCC(=O)NCCCNC(=O)CSCC(=O)O
InChIInChI=1S/C9H16N2O4S/c1-7(12)10-3-2-4-11-8(13)5-16-6-9(14)15/h2-6H2,1H3,(H,10,12)(H,11,13)(H,14,15)
InChIKeyUFJWPYRQRVNJFE-UHFFFAOYSA-N
MW248.30 g/mol
LogP-0.55
Rot. Bonds8

About 2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid

2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 19593898) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid
PubChem CID19593898
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid
SMILESCC(=O)NCCCNC(=O)CSCC(=O)O
InChIInChI=1S/C9H16N2O4S/c1-7(12)10-3-2-4-11-8(13)5-16-6-9(14)15/h2-6H2,1H3,(H,10,12)(H,11,13)(H,14,15)
InChIKeyUFJWPYRQRVNJFE-UHFFFAOYSA-N
XLogP-0.55
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-0.55
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-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid (CID 19593898) is 2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid is CC(=O)NCCCNC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is UFJWPYRQRVNJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-7(12)10-3-2-4-11-8(13)5-16-6-9(14)15/h2-6H2,1H3,(H,10,12)(H,11,13)(H,14,15).
What are the key properties of 2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 248.30 g/mol, XLogP of -0.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 19593898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).