(2R)-2-acetamido-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid

C11H16N2O5S — CID 107774464

IUPAC(2R)-2-acetamido-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid
SMILESCOCc1cc(CSC[C@H](NC(C)=O)C(=O)O)no1
InChIInChI=1S/C11H16N2O5S/c1-7(14)12-10(11(15)16)6-19-5-8-3-9(4-17-2)18-13-8/h3,10H,4-6H2,1-2H3,(H,12,14)(H,15,16)/t10-/m0/s1
InChIKeyRACOSQRIWVCKFI-JTQLQIEISA-N
MW288.33 g/mol
LogP0.64
Rot. Bonds8

About (2R)-2-acetamido-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid (PubChem CID 107774464) has the molecular formula C11H16N2O5S and a molecular weight of 288.33 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid
PubChem CID107774464
Molecular FormulaC11H16N2O5S
Molecular Weight288.33 g/mol
Exact Mass288.08
IUPAC Name(2R)-2-acetamido-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid
SMILESCOCc1cc(CSC[C@H](NC(C)=O)C(=O)O)no1
InChIInChI=1S/C11H16N2O5S/c1-7(14)12-10(11(15)16)6-19-5-8-3-9(4-17-2)18-13-8/h3,10H,4-6H2,1-2H3,(H,12,14)(H,15,16)/t10-/m0/s1
InChIKeyRACOSQRIWVCKFI-JTQLQIEISA-N
XLogP0.64
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid (CID 107774464) is (2R)-2-acetamido-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid is COCc1cc(CSC[C@H](NC(C)=O)C(=O)O)no1.
What is the InChIKey of (2R)-2-acetamido-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid?
The InChIKey is RACOSQRIWVCKFI-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-7(14)12-10(11(15)16)6-19-5-8-3-9(4-17-2)18-13-8/h3,10H,4-6H2,1-2H3,(H,12,14)(H,15,16)/t10-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid has a molecular weight of 288.33 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 107774464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).