methyl (2R)-2-amino-3-(pyridin-2-ylmethylsulfanyl)propanoate

C10H14N2O2S — CID 66972785

IUPACmethyl (2R)-2-amino-3-(pyridin-2-ylmethylsulfanyl)propanoate
SMILESCOC(=O)[C@@H](N)CSCc1ccccn1
InChIInChI=1S/C10H14N2O2S/c1-14-10(13)9(11)7-15-6-8-4-2-3-5-12-8/h2-5,9H,6-7,11H2,1H3/t9-/m0/s1
InChIKeyIBTQRPGSPSKCLV-VIFPVBQESA-N
MW226.30 g/mol
LogP0.82
Rot. Bonds5

About methyl (2R)-2-amino-3-(pyridin-2-ylmethylsulfanyl)propanoate

methyl (2R)-2-amino-3-(pyridin-2-ylmethylsulfanyl)propanoate (PubChem CID 66972785) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-(pyridin-2-ylmethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-(pyridin-2-ylmethylsulfanyl)propanoate
PubChem CID66972785
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Namemethyl (2R)-2-amino-3-(pyridin-2-ylmethylsulfanyl)propanoate
SMILESCOC(=O)[C@@H](N)CSCc1ccccn1
InChIInChI=1S/C10H14N2O2S/c1-14-10(13)9(11)7-15-6-8-4-2-3-5-12-8/h2-5,9H,6-7,11H2,1H3/t9-/m0/s1
InChIKeyIBTQRPGSPSKCLV-VIFPVBQESA-N
XLogP0.82
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-(pyridin-2-ylmethylsulfanyl)propanoate?
The IUPAC name of methyl (2R)-2-amino-3-(pyridin-2-ylmethylsulfanyl)propanoate (CID 66972785) is methyl (2R)-2-amino-3-(pyridin-2-ylmethylsulfanyl)propanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-(pyridin-2-ylmethylsulfanyl)propanoate?
The canonical SMILES for methyl (2R)-2-amino-3-(pyridin-2-ylmethylsulfanyl)propanoate is COC(=O)[C@@H](N)CSCc1ccccn1.
What is the InChIKey of methyl (2R)-2-amino-3-(pyridin-2-ylmethylsulfanyl)propanoate?
The InChIKey is IBTQRPGSPSKCLV-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-14-10(13)9(11)7-15-6-8-4-2-3-5-12-8/h2-5,9H,6-7,11H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2R)-2-amino-3-(pyridin-2-ylmethylsulfanyl)propanoate?
methyl (2R)-2-amino-3-(pyridin-2-ylmethylsulfanyl)propanoate has a molecular weight of 226.30 g/mol, XLogP of 0.82, 5 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-(pyridin-2-ylmethylsulfanyl)propanoate is sourced from PubChem (CID 66972785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).