methyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-aminopropanoate

C8H13NO6S — CID 142436138

IUPACmethyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-aminopropanoate
SMILESCOC(=O)[C@@H](N)CSC(=O)OCOC(C)=O
InChIInChI=1S/C8H13NO6S/c1-5(10)14-4-15-8(12)16-3-6(9)7(11)13-2/h6H,3-4,9H2,1-2H3/t6-/m0/s1
InChIKeyYCELPEQSOJUGAB-LURJTMIESA-N
MW251.26 g/mol
LogP-0.12
Rot. Bonds5

About methyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-aminopropanoate

methyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-aminopropanoate (PubChem CID 142436138) has the molecular formula C8H13NO6S and a molecular weight of 251.26 g/mol. Its IUPAC name is methyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-aminopropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-aminopropanoate
PubChem CID142436138
Molecular FormulaC8H13NO6S
Molecular Weight251.26 g/mol
Exact Mass251.05
IUPAC Namemethyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-aminopropanoate
SMILESCOC(=O)[C@@H](N)CSC(=O)OCOC(C)=O
InChIInChI=1S/C8H13NO6S/c1-5(10)14-4-15-8(12)16-3-6(9)7(11)13-2/h6H,3-4,9H2,1-2H3/t6-/m0/s1
InChIKeyYCELPEQSOJUGAB-LURJTMIESA-N
XLogP-0.12
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 5-0.12
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)-2-amino-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate
CID 142436470
methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 14043
methyl (2R)-2-amino-3-methylsulfanylpropanoate;hydrochloride
CID 2763147
methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731
acetyloxymethyl acetate;azane
CID 172795061
methyl 2-amino-3-tert-butylsulfanylpropanoate
CID 23079585
methyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate
CID 12858851
methyl 2-amino-3-hydroxypropanoate;hydrochloride
CID 517373
bis(acetyloxymethyl) propanedioate
CID 59124845
acetic acid;acetyloxymethyl acetate
CID 175421869
[(2R)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-1-methoxy-1-oxopropan-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate
CID 142436146
(2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid
CID 126705065

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-aminopropanoate?
The IUPAC name of methyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-aminopropanoate (CID 142436138) is methyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-aminopropanoate.
What is the SMILES notation for methyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-aminopropanoate?
The canonical SMILES for methyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-aminopropanoate is COC(=O)[C@@H](N)CSC(=O)OCOC(C)=O.
What is the InChIKey of methyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-aminopropanoate?
The InChIKey is YCELPEQSOJUGAB-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO6S/c1-5(10)14-4-15-8(12)16-3-6(9)7(11)13-2/h6H,3-4,9H2,1-2H3/t6-/m0/s1.
What are the key properties of methyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-aminopropanoate?
methyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-aminopropanoate has a molecular weight of 251.26 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-aminopropanoate is sourced from PubChem (CID 142436138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).