2-(2,4-dimethylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid

C28H29NO4 — CID 103664930

IUPAC2-(2,4-dimethylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
SMILESCCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C28H29NO4/c1-5-29(28(4,26(30)31)25-15-14-18(2)16-19(25)3)27(32)33-17-24-22-12-8-6-10-20(22)21-11-7-9-13-23(21)24/h6-16,24H,5,17H2,1-4H3,(H,30,31)
InChIKeyADQGHHKHBWHLAI-UHFFFAOYSA-N
MW443.54 g/mol
LogP5.87
Rot. Bonds6

About 2-(2,4-dimethylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid

2-(2,4-dimethylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid (PubChem CID 103664930) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
PubChem CID103664930
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name2-(2,4-dimethylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
SMILESCCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C28H29NO4/c1-5-29(28(4,26(30)31)25-15-14-18(2)16-19(25)3)27(32)33-17-24-22-12-8-6-10-20(22)21-11-7-9-13-23(21)24/h6-16,24H,5,17H2,1-4H3,(H,30,31)
InChIKeyADQGHHKHBWHLAI-UHFFFAOYSA-N
XLogP5.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid?
The IUPAC name of 2-(2,4-dimethylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid (CID 103664930) is 2-(2,4-dimethylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid?
The canonical SMILES for 2-(2,4-dimethylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid is CCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 2-(2,4-dimethylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid?
The InChIKey is ADQGHHKHBWHLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-5-29(28(4,26(30)31)25-15-14-18(2)16-19(25)3)27(32)33-17-24-22-12-8-6-10-20(22)21-11-7-9-13-23(21)24/h6-16,24H,5,17H2,1-4H3,(H,30,31).
What are the key properties of 2-(2,4-dimethylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid?
2-(2,4-dimethylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid has a molecular weight of 443.54 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 103664930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).