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

C14H19N3O4 — CID 79789579

IUPAC2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NCC(=O)Nc1oc(C)c(C)c1C#N)C(=O)O
InChIInChI=1S/C14H19N3O4/c1-5-14(4,13(19)20)16-7-11(18)17-12-10(6-15)8(2)9(3)21-12/h16H,5,7H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyMHEQOKFSXDGTQO-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.55
Rot. Bonds6

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

2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]amino]-2-methylbutanoic acid (PubChem CID 79789579) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]amino]-2-methylbutanoic acid
PubChem CID79789579
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NCC(=O)Nc1oc(C)c(C)c1C#N)C(=O)O
InChIInChI=1S/C14H19N3O4/c1-5-14(4,13(19)20)16-7-11(18)17-12-10(6-15)8(2)9(3)21-12/h16H,5,7H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyMHEQOKFSXDGTQO-UHFFFAOYSA-N
XLogP1.55
TPSA115.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]amino]-2-methylbutanoic acid (CID 79789579) is 2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]amino]-2-methylbutanoic acid is CCC(C)(NCC(=O)Nc1oc(C)c(C)c1C#N)C(=O)O.
What is the InChIKey of 2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]amino]-2-methylbutanoic acid?
The InChIKey is MHEQOKFSXDGTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-5-14(4,13(19)20)16-7-11(18)17-12-10(6-15)8(2)9(3)21-12/h16H,5,7H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]amino]-2-methylbutanoic acid?
2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]amino]-2-methylbutanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 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]amino]-2-methylbutanoic acid is sourced from PubChem (CID 79789579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).