(2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate

C19H32N2O7S — CID 15598612

IUPAC(2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCCSC[C@H](NC(C)C(=O)N1CCC[C@H]1C(=O)OCC(=O)OC)C(=O)OCC
InChIInChI=1S/C19H32N2O7S/c1-5-10-29-12-14(18(24)27-6-2)20-13(3)17(23)21-9-7-8-15(21)19(25)28-11-16(22)26-4/h13-15,20H,5-12H2,1-4H3/t13?,14-,15-/m0/s1
InChIKeyQZBOTGDWVMKZFA-FGRDXJNISA-N
MW432.54 g/mol
LogP0.75
Rot. Bonds12

About (2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate

(2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 15598612) has the molecular formula C19H32N2O7S and a molecular weight of 432.54 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID15598612
Molecular FormulaC19H32N2O7S
Molecular Weight432.54 g/mol
Exact Mass432.19
IUPAC Name(2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCCSC[C@H](NC(C)C(=O)N1CCC[C@H]1C(=O)OCC(=O)OC)C(=O)OCC
InChIInChI=1S/C19H32N2O7S/c1-5-10-29-12-14(18(24)27-6-2)20-13(3)17(23)21-9-7-8-15(21)19(25)28-11-16(22)26-4/h13-15,20H,5-12H2,1-4H3/t13?,14-,15-/m0/s1
InChIKeyQZBOTGDWVMKZFA-FGRDXJNISA-N
XLogP0.75
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 15598616
2-methoxyethyl (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 70386091
(2S)-1-[2-[[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54411849
(2R)-1-[(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 22841562
(1-benzylpiperidin-3-yl) (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 70385526
(2S)-1-[(2S)-2-[(1-ethoxy-5-methyl-1-oxohexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22822670
(2S)-1-[2-[[1-ethoxy-3-[(2R)-1-ethoxy-1-oxononan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70446152
(2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70042341
ethyl 1-(2-acetamidopropanoyl)pyrrolidine-2-carboxylate
CID 55006105
4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 18720456
2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoic acid
CID 14649807
ethyl 1-(2-methylpentanoyl)piperidine-2-carboxylate
CID 78917554

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 15598612) is (2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate is CCCSC[C@H](NC(C)C(=O)N1CCC[C@H]1C(=O)OCC(=O)OC)C(=O)OCC.
What is the InChIKey of (2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is QZBOTGDWVMKZFA-FGRDXJNISA-N. The full InChI is InChI=1S/C19H32N2O7S/c1-5-10-29-12-14(18(24)27-6-2)20-13(3)17(23)21-9-7-8-15(21)19(25)28-11-16(22)26-4/h13-15,20H,5-12H2,1-4H3/t13?,14-,15-/m0/s1.
What are the key properties of (2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
(2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 0.75, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 15598612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).