methyl (2R)-2-amino-3-[(2S)-oxan-2-yl]sulfanylpropanoate

C9H17NO3S — CID 800032

IUPACmethyl (2R)-2-amino-3-[(2S)-oxan-2-yl]sulfanylpropanoate
SMILESCOC(=O)[C@@H](N)CS[C@H]1CCCCO1
InChIInChI=1S/C9H17NO3S/c1-12-9(11)7(10)6-14-8-4-2-3-5-13-8/h7-8H,2-6,10H2,1H3/t7-,8-/m0/s1
InChIKeyGRPHAWZXTVRODS-YUMQZZPRSA-N
MW219.31 g/mol
LogP0.75
Rot. Bonds4

About methyl (2R)-2-amino-3-[(2S)-oxan-2-yl]sulfanylpropanoate

methyl (2R)-2-amino-3-[(2S)-oxan-2-yl]sulfanylpropanoate (PubChem CID 800032) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-[(2S)-oxan-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-[(2S)-oxan-2-yl]sulfanylpropanoate
PubChem CID800032
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Namemethyl (2R)-2-amino-3-[(2S)-oxan-2-yl]sulfanylpropanoate
SMILESCOC(=O)[C@@H](N)CS[C@H]1CCCCO1
InChIInChI=1S/C9H17NO3S/c1-12-9(11)7(10)6-14-8-4-2-3-5-13-8/h7-8H,2-6,10H2,1H3/t7-,8-/m0/s1
InChIKeyGRPHAWZXTVRODS-YUMQZZPRSA-N
XLogP0.75
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-[(2S)-oxan-2-yl]sulfanylpropanoic acid
CID 816683
(2R)-2-amino-3-(oxan-2-ylsulfanyl)propanoic acid
CID 131631691
ethyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate;oxalic acid
CID 16896325
methyl (2S)-2-amino-3-(oxan-2-yloxy)propanoate;hydrochloride
CID 91978788
methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 14043
methyl 2-amino-3-(3-cyclopentyl-2-hydroxypropyl)sulfanylpropanoate
CID 103158740
[2-(oxan-2-ylsulfanyl)acetyl] (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54545330
methyl (2S)-2-methyl-3-(oxan-2-yloxy)propanoate
CID 11195022
methyl (2R)-2-methyl-3-[(2R)-oxan-2-yl]oxypropanoate
CID 92975409
methyl (2R)-2-amino-3-methylsulfanylpropanoate;hydrochloride
CID 2763147
trimethyl(oxan-2-ylsulfanylmethyl)silane
CID 13498367
methyl 4-methyl-2-(oxane-2-carbonylamino)pentanoate
CID 55048092

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-[(2S)-oxan-2-yl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-amino-3-[(2S)-oxan-2-yl]sulfanylpropanoate (CID 800032) is methyl (2R)-2-amino-3-[(2S)-oxan-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-[(2S)-oxan-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-amino-3-[(2S)-oxan-2-yl]sulfanylpropanoate is COC(=O)[C@@H](N)CS[C@H]1CCCCO1.
What is the InChIKey of methyl (2R)-2-amino-3-[(2S)-oxan-2-yl]sulfanylpropanoate?
The InChIKey is GRPHAWZXTVRODS-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-12-9(11)7(10)6-14-8-4-2-3-5-13-8/h7-8H,2-6,10H2,1H3/t7-,8-/m0/s1.
What are the key properties of methyl (2R)-2-amino-3-[(2S)-oxan-2-yl]sulfanylpropanoate?
methyl (2R)-2-amino-3-[(2S)-oxan-2-yl]sulfanylpropanoate has a molecular weight of 219.31 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-[(2S)-oxan-2-yl]sulfanylpropanoate is sourced from PubChem (CID 800032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).