2-(5-bromo-2-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid

C24H20BrNO4 — CID 165441004

IUPAC2-(5-bromo-2-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESCc1ccc(Br)cc1C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C24H20BrNO4/c1-14-10-11-15(25)12-20(14)22(23(27)28)26-24(29)30-13-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-12,21-22H,13H2,1H3,(H,26,29)(H,27,28)
InChIKeyAWRALWHUKJWDFI-UHFFFAOYSA-N
MW466.33 g/mol
LogP5.42
Rot. Bonds5

About 2-(5-bromo-2-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid

2-(5-bromo-2-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (PubChem CID 165441004) has the molecular formula C24H20BrNO4 and a molecular weight of 466.33 g/mol. Its IUPAC name is 2-(5-bromo-2-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-2-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
PubChem CID165441004
Molecular FormulaC24H20BrNO4
Molecular Weight466.33 g/mol
Exact Mass465.06
IUPAC Name2-(5-bromo-2-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESCc1ccc(Br)cc1C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C24H20BrNO4/c1-14-10-11-15(25)12-20(14)22(23(27)28)26-24(29)30-13-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-12,21-22H,13H2,1H3,(H,26,29)(H,27,28)
InChIKeyAWRALWHUKJWDFI-UHFFFAOYSA-N
XLogP5.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.33
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 165441428
2-(5-bromo-2-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 103663924
2-[5-bromo-2-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 165442169
2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 24729690
2-(3-bromo-5-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 165439898
2-(3-bromo-5-methylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 165439459
9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887700
2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 102841127
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-1-ylacetic acid
CID 51441106
3-(5-bromo-2-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 22309357
2-(2,3-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 103663760
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The IUPAC name of 2-(5-bromo-2-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (CID 165441004) is 2-(5-bromo-2-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-(5-bromo-2-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The canonical SMILES for 2-(5-bromo-2-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is Cc1ccc(Br)cc1C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-(5-bromo-2-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The InChIKey is AWRALWHUKJWDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrNO4/c1-14-10-11-15(25)12-20(14)22(23(27)28)26-24(29)30-13-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-12,21-22H,13H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 2-(5-bromo-2-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
2-(5-bromo-2-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid has a molecular weight of 466.33 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 165441004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).