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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Related Compounds

(2R,4R)-2-tert-butyl-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 69059096
2-O-ethyl 1-O-methyl (2S,4R)-4-hydroxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate
CID 71520157
(2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 67034148
methyl (2R,6S)-2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 170677374
methyl 3-hydroxy-1-methoxycyclobutane-1-carboxylate
CID 137347052
methyl 1-hydroxycyclopropane-1-carboxylate
CID 2733178
4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylic acid
CID 166720603
methyl (2R)-2-hydroxy-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 174267731
1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate
CID 123694667
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
CID 16757422
(2S,4R)-4-hydroxy-2-methyl-1-(2-trimethylsilylethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 91462147
7-(2-aminoethyl)-7-methoxycarbonyl-3-methyl-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
CID 90029441

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).