2-(4-bromo-3-methylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid

C26H24BrNO4 — CID 103714182

IUPAC2-(4-bromo-3-methylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
SMILESCCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C(=O)O)c1ccc(Br)c(C)c1
InChIInChI=1S/C26H24BrNO4/c1-3-28(24(25(29)30)17-12-13-23(27)16(2)14-17)26(31)32-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-14,22,24H,3,15H2,1-2H3,(H,29,30)
InChIKeyUDKBTTHVWLHGSG-UHFFFAOYSA-N
MW494.39 g/mol
LogP6.15
Rot. Bonds6

About 2-(4-bromo-3-methylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid

2-(4-bromo-3-methylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid (PubChem CID 103714182) has the molecular formula C26H24BrNO4 and a molecular weight of 494.39 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
PubChem CID103714182
Molecular FormulaC26H24BrNO4
Molecular Weight494.39 g/mol
Exact Mass493.09
IUPAC Name2-(4-bromo-3-methylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
SMILESCCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C(=O)O)c1ccc(Br)c(C)c1
InChIInChI=1S/C26H24BrNO4/c1-3-28(24(25(29)30)17-12-13-23(27)16(2)14-17)26(31)32-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-14,22,24H,3,15H2,1-2H3,(H,29,30)
InChIKeyUDKBTTHVWLHGSG-UHFFFAOYSA-N
XLogP6.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.39
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromo-3-methylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid with MolForge

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Related Compounds

2-(4-bromo-5-methylthiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 102841165
2-(4,5-dibromothiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 102841167
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(1-ethylpyrazol-4-yl)acetic acid
CID 103569959
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
2-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664385
2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664247
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-methylpentanoic acid
CID 106676038
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid
CID 104881865
methyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methylpentanoate
CID 46930137
2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(2,6-dimethylphenyl)acetic acid
CID 103857654
2-(4-chlorophenyl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 103665683
2-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]-2-(3-methylimidazol-4-yl)acetic acid
CID 103696692

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid (CID 103714182) is 2-(4-bromo-3-methylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid is CCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C(=O)O)c1ccc(Br)c(C)c1.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
The InChIKey is UDKBTTHVWLHGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrNO4/c1-3-28(24(25(29)30)17-12-13-23(27)16(2)14-17)26(31)32-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-14,22,24H,3,15H2,1-2H3,(H,29,30).
What are the key properties of 2-(4-bromo-3-methylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
2-(4-bromo-3-methylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid has a molecular weight of 494.39 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 103714182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).