methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate

C11H15NO2S — CID 21155893

IUPACmethyl (2R)-2-(benzylamino)-3-sulfanylpropanoate
SMILESCOC(=O)[C@H](CS)NCc1ccccc1
InChIInChI=1S/C11H15NO2S/c1-14-11(13)10(8-15)12-7-9-5-3-2-4-6-9/h2-6,10,12,15H,7-8H2,1H3/t10-/m0/s1
InChIKeyOTYMEZHRSIXCCS-JTQLQIEISA-N
MW225.31 g/mol
LogP1.25
Rot. Bonds5

About methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate

methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate (PubChem CID 21155893) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(benzylamino)-3-sulfanylpropanoate
PubChem CID21155893
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Namemethyl (2R)-2-(benzylamino)-3-sulfanylpropanoate
SMILESCOC(=O)[C@H](CS)NCc1ccccc1
InChIInChI=1S/C11H15NO2S/c1-14-11(13)10(8-15)12-7-9-5-3-2-4-6-9/h2-6,10,12,15H,7-8H2,1H3/t10-/m0/s1
InChIKeyOTYMEZHRSIXCCS-JTQLQIEISA-N
XLogP1.25
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

nitro (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 87646687
dimethyl 2-(benzylamino)propanedioate
CID 562185
dimethyl 2-(benzylamino)hexanedioate
CID 46910884
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
methyl (2R)-2-(benzylamino)hexa-4,5-dienoate
CID 10988102
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
deuteriomethyl 2-(benzylamino)butanoate
CID 170776143
2-[[(2S)-2-(benzylamino)-3-sulfanylpropanoyl]amino]acetic acid
CID 87482713
methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
(2S)-2-(benzylamino)butanamide
CID 131998527

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate (CID 21155893) is methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate is COC(=O)[C@H](CS)NCc1ccccc1.
What is the InChIKey of methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate?
The InChIKey is OTYMEZHRSIXCCS-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15NO2S/c1-14-11(13)10(8-15)12-7-9-5-3-2-4-6-9/h2-6,10,12,15H,7-8H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate?
methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate has a molecular weight of 225.31 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate is sourced from PubChem (CID 21155893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).