(2R)-2-amino-3-[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

C12H15N3O4S — CID 61146954

IUPAC(2R)-2-amino-3-[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1oc(NC(=O)CSC[C@H](N)C(=O)O)c(C#N)c1C
InChIInChI=1S/C12H15N3O4S/c1-6-7(2)19-11(8(6)3-13)15-10(16)5-20-4-9(14)12(17)18/h9H,4-5,14H2,1-2H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyGNUUERAAWGVOKR-VIFPVBQESA-N
MW297.34 g/mol
LogP0.85
Rot. Bonds6

About (2R)-2-amino-3-[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

(2R)-2-amino-3-[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 61146954) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is (2R)-2-amino-3-[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID61146954
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name(2R)-2-amino-3-[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1oc(NC(=O)CSC[C@H](N)C(=O)O)c(C#N)c1C
InChIInChI=1S/C12H15N3O4S/c1-6-7(2)19-11(8(6)3-13)15-10(16)5-20-4-9(14)12(17)18/h9H,4-5,14H2,1-2H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyGNUUERAAWGVOKR-VIFPVBQESA-N
XLogP0.85
TPSA129.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 61146954) is (2R)-2-amino-3-[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is Cc1oc(NC(=O)CSC[C@H](N)C(=O)O)c(C#N)c1C.
What is the InChIKey of (2R)-2-amino-3-[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is GNUUERAAWGVOKR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-6-7(2)19-11(8(6)3-13)15-10(16)5-20-4-9(14)12(17)18/h9H,4-5,14H2,1-2H3,(H,15,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2R)-2-amino-3-[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 297.34 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 61146954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).