2-methyl-3-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylpropanoic acid

C9H16N2O4S — CID 64916668

IUPAC2-methyl-3-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylpropanoic acid
SMILESCNC(=O)NC(=O)CCSCC(C)C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-6(8(13)14)5-16-4-3-7(12)11-9(15)10-2/h6H,3-5H2,1-2H3,(H,13,14)(H2,10,11,12,15)
InChIKeyYHEHVAVAKSKWHM-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.29
Rot. Bonds6

About 2-methyl-3-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylpropanoic acid

2-methyl-3-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylpropanoic acid (PubChem CID 64916668) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-methyl-3-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylpropanoic acid
PubChem CID64916668
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name2-methyl-3-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylpropanoic acid
SMILESCNC(=O)NC(=O)CCSCC(C)C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-6(8(13)14)5-16-4-3-7(12)11-9(15)10-2/h6H,3-5H2,1-2H3,(H,13,14)(H2,10,11,12,15)
InChIKeyYHEHVAVAKSKWHM-UHFFFAOYSA-N
XLogP0.29
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.29
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-methyl-3-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-3-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylpropanoic acid (CID 64916668) is 2-methyl-3-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-3-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylpropanoic acid is CNC(=O)NC(=O)CCSCC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylpropanoic acid?
The InChIKey is YHEHVAVAKSKWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-6(8(13)14)5-16-4-3-7(12)11-9(15)10-2/h6H,3-5H2,1-2H3,(H,13,14)(H2,10,11,12,15).
What are the key properties of 2-methyl-3-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylpropanoic acid?
2-methyl-3-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylpropanoic acid has a molecular weight of 248.30 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylpropanoic acid is sourced from PubChem (CID 64916668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).