propylcarbamoyl (2R)-2-acetamido-3-sulfanylpropanoate

C9H16N2O4S — CID 3046208

IUPACpropylcarbamoyl (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCCCNC(=O)OC(=O)[C@H](CS)NC(C)=O
InChIInChI=1S/C9H16N2O4S/c1-3-4-10-9(14)15-8(13)7(5-16)11-6(2)12/h7,16H,3-5H2,1-2H3,(H,10,14)(H,11,12)/t7-/m0/s1
InChIKeyXXLMCIQHOWWTCM-ZETCQYMHSA-N
MW248.30 g/mol
LogP0.08
Rot. Bonds5

About propylcarbamoyl (2R)-2-acetamido-3-sulfanylpropanoate

propylcarbamoyl (2R)-2-acetamido-3-sulfanylpropanoate (PubChem CID 3046208) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is propylcarbamoyl (2R)-2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Namepropylcarbamoyl (2R)-2-acetamido-3-sulfanylpropanoate
PubChem CID3046208
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Namepropylcarbamoyl (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCCCNC(=O)OC(=O)[C@H](CS)NC(C)=O
InChIInChI=1S/C9H16N2O4S/c1-3-4-10-9(14)15-8(13)7(5-16)11-6(2)12/h7,16H,3-5H2,1-2H3,(H,10,14)(H,11,12)/t7-/m0/s1
InChIKeyXXLMCIQHOWWTCM-ZETCQYMHSA-N
XLogP0.08
TPSA84.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propylcarbamoyl (2R)-2-acetamido-3-sulfanylpropanoate?
The IUPAC name of propylcarbamoyl (2R)-2-acetamido-3-sulfanylpropanoate (CID 3046208) is propylcarbamoyl (2R)-2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for propylcarbamoyl (2R)-2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for propylcarbamoyl (2R)-2-acetamido-3-sulfanylpropanoate is CCCNC(=O)OC(=O)[C@H](CS)NC(C)=O.
What is the InChIKey of propylcarbamoyl (2R)-2-acetamido-3-sulfanylpropanoate?
The InChIKey is XXLMCIQHOWWTCM-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-3-4-10-9(14)15-8(13)7(5-16)11-6(2)12/h7,16H,3-5H2,1-2H3,(H,10,14)(H,11,12)/t7-/m0/s1.
What are the key properties of propylcarbamoyl (2R)-2-acetamido-3-sulfanylpropanoate?
propylcarbamoyl (2R)-2-acetamido-3-sulfanylpropanoate has a molecular weight of 248.30 g/mol, XLogP of 0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propylcarbamoyl (2R)-2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 3046208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).