methyl (2R)-2-amino-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate

C9H15NO6S — CID 142436470

IUPACmethyl (2R)-2-amino-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate
SMILESCCC(=O)OCOC(=O)SC[C@H](N)C(=O)OC
InChIInChI=1S/C9H15NO6S/c1-3-7(11)15-5-16-9(13)17-4-6(10)8(12)14-2/h6H,3-5,10H2,1-2H3/t6-/m0/s1
InChIKeyRRUQVOZUOSBNDR-LURJTMIESA-N
MW265.29 g/mol
LogP0.27
Rot. Bonds6

About methyl (2R)-2-amino-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate

methyl (2R)-2-amino-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate (PubChem CID 142436470) has the molecular formula C9H15NO6S and a molecular weight of 265.29 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate
PubChem CID142436470
Molecular FormulaC9H15NO6S
Molecular Weight265.29 g/mol
Exact Mass265.06
IUPAC Namemethyl (2R)-2-amino-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate
SMILESCCC(=O)OCOC(=O)SC[C@H](N)C(=O)OC
InChIInChI=1S/C9H15NO6S/c1-3-7(11)15-5-16-9(13)17-4-6(10)8(12)14-2/h6H,3-5,10H2,1-2H3/t6-/m0/s1
InChIKeyRRUQVOZUOSBNDR-LURJTMIESA-N
XLogP0.27
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-aminopropanoate
CID 142436138
methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 14043
methyl (2R)-2-amino-3-methylsulfanylpropanoate;hydrochloride
CID 2763147
propan-2-yl (2R)-5-methyl-4-oxo-5-(propanoyloxymethoxycarbonylsulfanyl)-2-(propanoyloxymethoxycarbonylsulfanylmethyl)hexanoate
CID 160634838
[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl propanoate
CID 159855362
methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731
methyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate
CID 12858851
methyl 2-amino-3-tert-butylsulfanylpropanoate
CID 23079585
propanoyloxymethyl 2-amino-3-iodopropanoate
CID 90398455
bis(methyl (2S)-2-aminobutanoate);dihydrochloride
CID 174939060
methyl 2-amino-3-hydroxypropanoate;hydrochloride
CID 517373
dimethyl (2R)-2-aminobutanedioate
CID 6994535

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate?
The IUPAC name of methyl (2R)-2-amino-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate (CID 142436470) is methyl (2R)-2-amino-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate?
The canonical SMILES for methyl (2R)-2-amino-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate is CCC(=O)OCOC(=O)SC[C@H](N)C(=O)OC.
What is the InChIKey of methyl (2R)-2-amino-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate?
The InChIKey is RRUQVOZUOSBNDR-LURJTMIESA-N. The full InChI is InChI=1S/C9H15NO6S/c1-3-7(11)15-5-16-9(13)17-4-6(10)8(12)14-2/h6H,3-5,10H2,1-2H3/t6-/m0/s1.
What are the key properties of methyl (2R)-2-amino-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate?
methyl (2R)-2-amino-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate has a molecular weight of 265.29 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate is sourced from PubChem (CID 142436470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).