2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoic acid

C21H30N2O5 — CID 22228079

IUPAC2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoic acid
SMILESCCC(C(=O)O)N(C(=O)OC(C)(C)C)c1ccc(OCC(C)(C)C)c(C#N)c1
InChIInChI=1S/C21H30N2O5/c1-8-16(18(24)25)23(19(26)28-21(5,6)7)15-9-10-17(14(11-15)12-22)27-13-20(2,3)4/h9-11,16H,8,13H2,1-7H3,(H,24,25)
InChIKeyRYVNTLUXVOIANN-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.59
Rot. Bonds6

About 2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoic acid

2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoic acid (PubChem CID 22228079) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoic acid
PubChem CID22228079
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoic acid
SMILESCCC(C(=O)O)N(C(=O)OC(C)(C)C)c1ccc(OCC(C)(C)C)c(C#N)c1
InChIInChI=1S/C21H30N2O5/c1-8-16(18(24)25)23(19(26)28-21(5,6)7)15-9-10-17(14(11-15)12-22)27-13-20(2,3)4/h9-11,16H,8,13H2,1-7H3,(H,24,25)
InChIKeyRYVNTLUXVOIANN-UHFFFAOYSA-N
XLogP4.59
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoic acid?
The IUPAC name of 2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoic acid (CID 22228079) is 2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoic acid.
What is the SMILES notation for 2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoic acid?
The canonical SMILES for 2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoic acid is CCC(C(=O)O)N(C(=O)OC(C)(C)C)c1ccc(OCC(C)(C)C)c(C#N)c1.
What is the InChIKey of 2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoic acid?
The InChIKey is RYVNTLUXVOIANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-8-16(18(24)25)23(19(26)28-21(5,6)7)15-9-10-17(14(11-15)12-22)27-13-20(2,3)4/h9-11,16H,8,13H2,1-7H3,(H,24,25).
What are the key properties of 2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoic acid?
2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoic acid has a molecular weight of 390.48 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoic acid is sourced from PubChem (CID 22228079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).