methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)-2,4-dihydroxypyrrolidine-2-carboxylate

C9H16N2O5S — CID 54159428

IUPACmethyl (2S)-1-(2-aminoethylsulfanylcarbonyl)-2,4-dihydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(O)CC(O)CN1C(=O)SCCN
InChIInChI=1S/C9H16N2O5S/c1-16-7(13)9(15)4-6(12)5-11(9)8(14)17-3-2-10/h6,12,15H,2-5,10H2,1H3/t6?,9-/m0/s1
InChIKeyONJPRYLBVHNMTH-HSOSERFQSA-N
MW264.30 g/mol
LogP-1.27
Rot. Bonds3

About methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)-2,4-dihydroxypyrrolidine-2-carboxylate

methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)-2,4-dihydroxypyrrolidine-2-carboxylate (PubChem CID 54159428) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)-2,4-dihydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(2-aminoethylsulfanylcarbonyl)-2,4-dihydroxypyrrolidine-2-carboxylate
PubChem CID54159428
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Namemethyl (2S)-1-(2-aminoethylsulfanylcarbonyl)-2,4-dihydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(O)CC(O)CN1C(=O)SCCN
InChIInChI=1S/C9H16N2O5S/c1-16-7(13)9(15)4-6(12)5-11(9)8(14)17-3-2-10/h6,12,15H,2-5,10H2,1H3/t6?,9-/m0/s1
InChIKeyONJPRYLBVHNMTH-HSOSERFQSA-N
XLogP-1.27
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)-2,4-dihydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)-2,4-dihydroxypyrrolidine-2-carboxylate (CID 54159428) is methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)-2,4-dihydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)-2,4-dihydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)-2,4-dihydroxypyrrolidine-2-carboxylate is COC(=O)[C@@]1(O)CC(O)CN1C(=O)SCCN.
What is the InChIKey of methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)-2,4-dihydroxypyrrolidine-2-carboxylate?
The InChIKey is ONJPRYLBVHNMTH-HSOSERFQSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-16-7(13)9(15)4-6(12)5-11(9)8(14)17-3-2-10/h6,12,15H,2-5,10H2,1H3/t6?,9-/m0/s1.
What are the key properties of methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)-2,4-dihydroxypyrrolidine-2-carboxylate?
methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)-2,4-dihydroxypyrrolidine-2-carboxylate has a molecular weight of 264.30 g/mol, XLogP of -1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)-2,4-dihydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 54159428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).