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

C6H13NO3S — CID 12858851

IUPACmethyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate
SMILESCOC(=O)[C@@H](N)CSCCO
InChIInChI=1S/C6H13NO3S/c1-10-6(9)5(7)4-11-3-2-8/h5,8H,2-4,7H2,1H3/t5-/m0/s1
InChIKeyIRLZWAXOBXSRRK-YFKPBYRVSA-N
MW179.24 g/mol
LogP-0.79
Rot. Bonds5

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

methyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate (PubChem CID 12858851) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate
PubChem CID12858851
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Namemethyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate
SMILESCOC(=O)[C@@H](N)CSCCO
InChIInChI=1S/C6H13NO3S/c1-10-6(9)5(7)4-11-3-2-8/h5,8H,2-4,7H2,1H3/t5-/m0/s1
InChIKeyIRLZWAXOBXSRRK-YFKPBYRVSA-N
XLogP-0.79
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-(3-hydroxy-3-methylbutyl)sulfanylpropanoate
CID 79354851
methyl 2-amino-3-(2-methylsulfonylethylsulfanyl)propanoate
CID 63659774
methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 14043
methyl (2R)-2-amino-3-methylsulfanylpropanoate;hydrochloride
CID 2763147
methyl 2-amino-3-(5-cyano-5-methylhexyl)sulfanylpropanoate
CID 106710677
methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731
methyl 2-amino-3-tert-butylsulfanylpropanoate
CID 23079585
methyl (2S)-2-amino-3-methoxypropanoate
CID 11182627
methyl 2-amino-3-hydroxypropanoate;hydrochloride
CID 517373
methyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate
CID 103736343
methyl (2R)-2-amino-6-hydroxyhexanoate
CID 129365766
ethyl (2R)-2-amino-3-pentylsulfanylpropanoate
CID 57063851

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate?
The IUPAC name of methyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate (CID 12858851) is methyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate?
The canonical SMILES for methyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate is COC(=O)[C@@H](N)CSCCO.
What is the InChIKey of methyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate?
The InChIKey is IRLZWAXOBXSRRK-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13NO3S/c1-10-6(9)5(7)4-11-3-2-8/h5,8H,2-4,7H2,1H3/t5-/m0/s1.
What are the key properties of methyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate?
methyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate has a molecular weight of 179.24 g/mol, XLogP of -0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate is sourced from PubChem (CID 12858851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).