methyl (2S,3R)-2-amino-3-hydroxy-3-(4-methanethioylperoxyphenyl)propanoate

C11H13NO5S — CID 58339748

IUPACmethyl (2S,3R)-2-amino-3-hydroxy-3-(4-methanethioylperoxyphenyl)propanoate
SMILESCOC(=O)[C@@H](N)[C@H](O)c1ccc(OOC=S)cc1
InChIInChI=1S/C11H13NO5S/c1-15-11(14)9(12)10(13)7-2-4-8(5-3-7)17-16-6-18/h2-6,9-10,13H,12H2,1H3/t9-,10+/m0/s1
InChIKeyXFQNQOIPVXNKIU-VHSXEESVSA-N
MW271.29 g/mol
LogP0.49
Rot. Bonds6

About methyl (2S,3R)-2-amino-3-hydroxy-3-(4-methanethioylperoxyphenyl)propanoate

methyl (2S,3R)-2-amino-3-hydroxy-3-(4-methanethioylperoxyphenyl)propanoate (PubChem CID 58339748) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is methyl (2S,3R)-2-amino-3-hydroxy-3-(4-methanethioylperoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-amino-3-hydroxy-3-(4-methanethioylperoxyphenyl)propanoate
PubChem CID58339748
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Namemethyl (2S,3R)-2-amino-3-hydroxy-3-(4-methanethioylperoxyphenyl)propanoate
SMILESCOC(=O)[C@@H](N)[C@H](O)c1ccc(OOC=S)cc1
InChIInChI=1S/C11H13NO5S/c1-15-11(14)9(12)10(13)7-2-4-8(5-3-7)17-16-6-18/h2-6,9-10,13H,12H2,1H3/t9-,10+/m0/s1
InChIKeyXFQNQOIPVXNKIU-VHSXEESVSA-N
XLogP0.49
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl (2S,3R)-2-amino-3-hydroxy-3-(4-methanethioylperoxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate
CID 14314190
(2S,3R)-2-amino-3-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10965805
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl (2R,3S)-2,3-diamino-3-(4-methoxyphenyl)propanoate
CID 135055623
methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 70351176
methyl 2-fluoro-3-hydroxy-3-(4-methoxyphenyl)propanoate
CID 105485252
methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate
CID 55071608
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
methyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate
CID 82348360
methyl 3-hydroxy-2-(methoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
CID 84581659
methyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate
CID 59927754
(1S,2S)-2-amino-1,2-bis(4-methoxyphenyl)ethanol
CID 90478708

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-amino-3-hydroxy-3-(4-methanethioylperoxyphenyl)propanoate?
The IUPAC name of methyl (2S,3R)-2-amino-3-hydroxy-3-(4-methanethioylperoxyphenyl)propanoate (CID 58339748) is methyl (2S,3R)-2-amino-3-hydroxy-3-(4-methanethioylperoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S,3R)-2-amino-3-hydroxy-3-(4-methanethioylperoxyphenyl)propanoate?
The canonical SMILES for methyl (2S,3R)-2-amino-3-hydroxy-3-(4-methanethioylperoxyphenyl)propanoate is COC(=O)[C@@H](N)[C@H](O)c1ccc(OOC=S)cc1.
What is the InChIKey of methyl (2S,3R)-2-amino-3-hydroxy-3-(4-methanethioylperoxyphenyl)propanoate?
The InChIKey is XFQNQOIPVXNKIU-VHSXEESVSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-15-11(14)9(12)10(13)7-2-4-8(5-3-7)17-16-6-18/h2-6,9-10,13H,12H2,1H3/t9-,10+/m0/s1.
What are the key properties of methyl (2S,3R)-2-amino-3-hydroxy-3-(4-methanethioylperoxyphenyl)propanoate?
methyl (2S,3R)-2-amino-3-hydroxy-3-(4-methanethioylperoxyphenyl)propanoate has a molecular weight of 271.29 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-amino-3-hydroxy-3-(4-methanethioylperoxyphenyl)propanoate is sourced from PubChem (CID 58339748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).