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

C23H18BrNO5 — CID 165441428

IUPAC2-(5-bromo-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESO=C(NC(C(=O)O)c1cc(Br)ccc1O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H18BrNO5/c24-13-9-10-20(26)18(11-13)21(22(27)28)25-23(29)30-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19,21,26H,12H2,(H,25,29)(H,27,28)
InChIKeyXYXSXPICKXESAD-UHFFFAOYSA-N
MW468.30 g/mol
LogP4.82
Rot. Bonds5

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

2-(5-bromo-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (PubChem CID 165441428) has the molecular formula C23H18BrNO5 and a molecular weight of 468.30 g/mol. Its IUPAC name is 2-(5-bromo-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
PubChem CID165441428
Molecular FormulaC23H18BrNO5
Molecular Weight468.30 g/mol
Exact Mass467.04
IUPAC Name2-(5-bromo-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESO=C(NC(C(=O)O)c1cc(Br)ccc1O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H18BrNO5/c24-13-9-10-20(26)18(11-13)21(22(27)28)25-23(29)30-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19,21,26H,12H2,(H,25,29)(H,27,28)
InChIKeyXYXSXPICKXESAD-UHFFFAOYSA-N
XLogP4.82
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.30
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-2-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 165441004
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-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 102841127
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
(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
2-(2,6-difluoro-4-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 167727046
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-phenylacetic acid
CID 170836423

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The IUPAC name of 2-(5-bromo-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (CID 165441428) is 2-(5-bromo-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-(5-bromo-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The canonical SMILES for 2-(5-bromo-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is O=C(NC(C(=O)O)c1cc(Br)ccc1O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(5-bromo-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The InChIKey is XYXSXPICKXESAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO5/c24-13-9-10-20(26)18(11-13)21(22(27)28)25-23(29)30-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19,21,26H,12H2,(H,25,29)(H,27,28).
What are the key properties of 2-(5-bromo-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
2-(5-bromo-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid has a molecular weight of 468.30 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 165441428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).