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

C13H17N3O4 — CID 61011895

IUPAC2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)CC(=O)Nc1oc(C)c(C)c1C#N
InChIInChI=1S/C13H17N3O4/c1-4-16(7-12(18)19)6-11(17)15-13-10(5-14)8(2)9(3)20-13/h4,6-7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyDOINBJFKXUTNJS-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.11
Rot. Bonds6

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

2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]-ethylamino]acetic acid (PubChem CID 61011895) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]-ethylamino]acetic acid
PubChem CID61011895
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)CC(=O)Nc1oc(C)c(C)c1C#N
InChIInChI=1S/C13H17N3O4/c1-4-16(7-12(18)19)6-11(17)15-13-10(5-14)8(2)9(3)20-13/h4,6-7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyDOINBJFKXUTNJS-UHFFFAOYSA-N
XLogP1.11
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]-ethylamino]acetic acid with MolForge

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Related Compounds

2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]-cyclopropylamino]acetic acid
CID 60833874
2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]amino]acetic acid
CID 43465994
2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789579
2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 43054288
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]acetamide
CID 109398195
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 16593722
2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]butanoic acid
CID 91160673
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 108762849
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108740199
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(4-hydroxy-3-methylpiperidin-1-yl)acetamide
CID 114681461
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-(3-cyano-4,5-dimethylfuran-2-yl)acetamide
CID 78836218
2-[[3-(2-cyanoanilino)-3-oxopropyl]-ethylamino]acetic acid
CID 61012302

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]-ethylamino]acetic acid (CID 61011895) is 2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]-ethylamino]acetic acid is CCN(CC(=O)O)CC(=O)Nc1oc(C)c(C)c1C#N.
What is the InChIKey of 2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]-ethylamino]acetic acid?
The InChIKey is DOINBJFKXUTNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-4-16(7-12(18)19)6-11(17)15-13-10(5-14)8(2)9(3)20-13/h4,6-7H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]-ethylamino]acetic acid?
2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]-ethylamino]acetic acid has a molecular weight of 279.30 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]-ethylamino]acetic acid is sourced from PubChem (CID 61011895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).