2-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-1-methyl-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid

C13H20N2O4S — CID 139806864

IUPAC2-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-1-methyl-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid
SMILESCC(O)C1CC2C(C)C(SCCN)=C(C(=O)O)N2C1=O
InChIInChI=1S/C13H20N2O4S/c1-6-9-5-8(7(2)16)12(17)15(9)10(13(18)19)11(6)20-4-3-14/h6-9,16H,3-5,14H2,1-2H3,(H,18,19)
InChIKeyWBJPBUOFVOBLDZ-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.22
Rot. Bonds5

About 2-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-1-methyl-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid

2-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-1-methyl-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid (PubChem CID 139806864) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-1-methyl-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-1-methyl-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid
PubChem CID139806864
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-1-methyl-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid
SMILESCC(O)C1CC2C(C)C(SCCN)=C(C(=O)O)N2C1=O
InChIInChI=1S/C13H20N2O4S/c1-6-9-5-8(7(2)16)12(17)15(9)10(13(18)19)11(6)20-4-3-14/h6-9,16H,3-5,14H2,1-2H3,(H,18,19)
InChIKeyWBJPBUOFVOBLDZ-UHFFFAOYSA-N
XLogP0.22
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-1-methyl-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid with MolForge

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Related Compounds

(4R,5S,6S)-3-(2-aminoethylsulfanyl)-4-(3-aminopropyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22877520
(5R,6R)-3-(3-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70540616
6-amino-3-(2-aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70579051
(5R,6S)-3-(2-aminoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13344801
3-(2-aminoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13344800
6-(1-hydroxyethyl)-4-methyl-3-(2-methylsulfonyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57104783
3-(3-aminopropylsulfanylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506738
(4R,5S,6S)-6-(1-hydroxyethyl)-3-(2-methoxy-2-oxoethyl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 138675187
(5R,6R)-3-(2-aminoethylsulfanyl)-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13206760
3-(2-aminoethylsulfanyl)-6-(hydroxymethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15573329
(4R,5S,6S)-3-(3-aminocyclobutyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261328
(4R,5S,6S)-3-[(3S,5R)-5-[(2S)-4-amino-2-hydroxybutyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10834767

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-1-methyl-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid?
The IUPAC name of 2-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-1-methyl-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid (CID 139806864) is 2-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-1-methyl-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid.
What is the SMILES notation for 2-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-1-methyl-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid?
The canonical SMILES for 2-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-1-methyl-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid is CC(O)C1CC2C(C)C(SCCN)=C(C(=O)O)N2C1=O.
What is the InChIKey of 2-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-1-methyl-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid?
The InChIKey is WBJPBUOFVOBLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-6-9-5-8(7(2)16)12(17)15(9)10(13(18)19)11(6)20-4-3-14/h6-9,16H,3-5,14H2,1-2H3,(H,18,19).
What are the key properties of 2-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-1-methyl-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid?
2-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-1-methyl-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid has a molecular weight of 300.38 g/mol, XLogP of 0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-1-methyl-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid is sourced from PubChem (CID 139806864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).