2-[2-(acetamidomethylsulfanyl)propanoylamino]acetic acid

C8H14N2O4S — CID 57198462

IUPAC2-[2-(acetamidomethylsulfanyl)propanoylamino]acetic acid
SMILESCC(=O)NCSC(C)C(=O)NCC(=O)O
InChIInChI=1S/C8H14N2O4S/c1-5(15-4-10-6(2)11)8(14)9-3-7(12)13/h5H,3-4H2,1-2H3,(H,9,14)(H,10,11)(H,12,13)
InChIKeyUEFPBPVXRWZRHT-UHFFFAOYSA-N
MW234.28 g/mol
LogP-0.60
Rot. Bonds6

About 2-[2-(acetamidomethylsulfanyl)propanoylamino]acetic acid

2-[2-(acetamidomethylsulfanyl)propanoylamino]acetic acid (PubChem CID 57198462) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-[2-(acetamidomethylsulfanyl)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(acetamidomethylsulfanyl)propanoylamino]acetic acid
PubChem CID57198462
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Name2-[2-(acetamidomethylsulfanyl)propanoylamino]acetic acid
SMILESCC(=O)NCSC(C)C(=O)NCC(=O)O
InChIInChI=1S/C8H14N2O4S/c1-5(15-4-10-6(2)11)8(14)9-3-7(12)13/h5H,3-4H2,1-2H3,(H,9,14)(H,10,11)(H,12,13)
InChIKeyUEFPBPVXRWZRHT-UHFFFAOYSA-N
XLogP-0.60
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(acetamidomethylsulfanyl)propanoylamino]acetic acid?
The IUPAC name of 2-[2-(acetamidomethylsulfanyl)propanoylamino]acetic acid (CID 57198462) is 2-[2-(acetamidomethylsulfanyl)propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-(acetamidomethylsulfanyl)propanoylamino]acetic acid?
The canonical SMILES for 2-[2-(acetamidomethylsulfanyl)propanoylamino]acetic acid is CC(=O)NCSC(C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[2-(acetamidomethylsulfanyl)propanoylamino]acetic acid?
The InChIKey is UEFPBPVXRWZRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4S/c1-5(15-4-10-6(2)11)8(14)9-3-7(12)13/h5H,3-4H2,1-2H3,(H,9,14)(H,10,11)(H,12,13).
What are the key properties of 2-[2-(acetamidomethylsulfanyl)propanoylamino]acetic acid?
2-[2-(acetamidomethylsulfanyl)propanoylamino]acetic acid has a molecular weight of 234.28 g/mol, XLogP of -0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(acetamidomethylsulfanyl)propanoylamino]acetic acid is sourced from PubChem (CID 57198462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).