ethyl (2R)-2-(hydroxymethylamino)-3-sulfanylpropanoate

C6H13NO3S — CID 54495690

IUPACethyl (2R)-2-(hydroxymethylamino)-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NCO
InChIInChI=1S/C6H13NO3S/c1-2-10-6(9)5(3-11)7-4-8/h5,7-8,11H,2-4H2,1H3/t5-/m0/s1
InChIKeyXYXOJOGDVCAOBV-YFKPBYRVSA-N
MW179.24 g/mol
LogP-0.61
Rot. Bonds5

About ethyl (2R)-2-(hydroxymethylamino)-3-sulfanylpropanoate

ethyl (2R)-2-(hydroxymethylamino)-3-sulfanylpropanoate (PubChem CID 54495690) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is ethyl (2R)-2-(hydroxymethylamino)-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(hydroxymethylamino)-3-sulfanylpropanoate
PubChem CID54495690
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Nameethyl (2R)-2-(hydroxymethylamino)-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NCO
InChIInChI=1S/C6H13NO3S/c1-2-10-6(9)5(3-11)7-4-8/h5,7-8,11H,2-4H2,1H3/t5-/m0/s1
InChIKeyXYXOJOGDVCAOBV-YFKPBYRVSA-N
XLogP-0.61
TPSA58.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99
CID 23650814
ethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride
CID 87974217
ethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate
CID 145330835
ethyl (2S)-2-[(2-hydroxyphenyl)methylamino]-3-sulfanylpropanoate
CID 10060925
ethyl (2R)-3-sulfanyl-2-[[2-(2-sulfanylethylamino)acetyl]amino]propanoate
CID 87759744
ethyl 2-(propylamino)butanoate
CID 60795885
ethyl 3-hydroxy-2-(2-methylpropylamino)propanoate
CID 104711257
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate
CID 58451974
[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]methylphosphonic acid
CID 174568005
ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
ethyl 2-(propylamino)pentanoate
CID 21021838

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(hydroxymethylamino)-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-(hydroxymethylamino)-3-sulfanylpropanoate (CID 54495690) is ethyl (2R)-2-(hydroxymethylamino)-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-(hydroxymethylamino)-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-(hydroxymethylamino)-3-sulfanylpropanoate is CCOC(=O)[C@H](CS)NCO.
What is the InChIKey of ethyl (2R)-2-(hydroxymethylamino)-3-sulfanylpropanoate?
The InChIKey is XYXOJOGDVCAOBV-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13NO3S/c1-2-10-6(9)5(3-11)7-4-8/h5,7-8,11H,2-4H2,1H3/t5-/m0/s1.
What are the key properties of ethyl (2R)-2-(hydroxymethylamino)-3-sulfanylpropanoate?
ethyl (2R)-2-(hydroxymethylamino)-3-sulfanylpropanoate has a molecular weight of 179.24 g/mol, XLogP of -0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(hydroxymethylamino)-3-sulfanylpropanoate is sourced from PubChem (CID 54495690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).