(2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid

C11H15NO5S — CID 61141253

IUPAC(2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid
SMILESCOC(=O)c1oc(CSC[C@H](N)C(=O)O)cc1C
InChIInChI=1S/C11H15NO5S/c1-6-3-7(17-9(6)11(15)16-2)4-18-5-8(12)10(13)14/h3,8H,4-5,12H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyFVNYMAXSZUSEEN-QMMMGPOBSA-N
MW273.31 g/mol
LogP1.02
Rot. Bonds6

About (2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid

(2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid (PubChem CID 61141253) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is (2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid
PubChem CID61141253
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name(2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid
SMILESCOC(=O)c1oc(CSC[C@H](N)C(=O)O)cc1C
InChIInChI=1S/C11H15NO5S/c1-6-3-7(17-9(6)11(15)16-2)4-18-5-8(12)10(13)14/h3,8H,4-5,12H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyFVNYMAXSZUSEEN-QMMMGPOBSA-N
XLogP1.02
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid (CID 61141253) is (2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid is COC(=O)c1oc(CSC[C@H](N)C(=O)O)cc1C.
What is the InChIKey of (2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid?
The InChIKey is FVNYMAXSZUSEEN-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-6-3-7(17-9(6)11(15)16-2)4-18-5-8(12)10(13)14/h3,8H,4-5,12H2,1-2H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid?
(2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid has a molecular weight of 273.31 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 61141253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).