2-(4,5-dibromothiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid

C23H19Br2NO4S — CID 102841167

IUPAC2-(4,5-dibromothiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
SMILESCCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C(=O)O)c1cc(Br)c(Br)s1
InChIInChI=1S/C23H19Br2NO4S/c1-2-26(20(22(27)28)19-11-18(24)21(25)31-19)23(29)30-12-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-11,17,20H,2,12H2,1H3,(H,27,28)
InChIKeyDLCMBOBOMSGIEA-UHFFFAOYSA-N
MW565.28 g/mol
LogP6.67
Rot. Bonds6

About 2-(4,5-dibromothiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid

2-(4,5-dibromothiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid (PubChem CID 102841167) has the molecular formula C23H19Br2NO4S and a molecular weight of 565.28 g/mol. Its IUPAC name is 2-(4,5-dibromothiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-(4,5-dibromothiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
PubChem CID102841167
Molecular FormulaC23H19Br2NO4S
Molecular Weight565.28 g/mol
Exact Mass562.94
IUPAC Name2-(4,5-dibromothiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
SMILESCCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C(=O)O)c1cc(Br)c(Br)s1
InChIInChI=1S/C23H19Br2NO4S/c1-2-26(20(22(27)28)19-11-18(24)21(25)31-19)23(29)30-12-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-11,17,20H,2,12H2,1H3,(H,27,28)
InChIKeyDLCMBOBOMSGIEA-UHFFFAOYSA-N
XLogP6.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.28
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4,5-dibromothiophen-2-yl)-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-bromo-3-methylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 103714182
2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 102841127
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(1-ethylpyrazol-4-yl)acetic acid
CID 103569959
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-methylpentanoic acid
CID 106676038
2-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]-2-(3-methylimidazol-4-yl)acetic acid
CID 103696692
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid
CID 104881865
2-(3-bromo-5-methylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 165439459
methyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methylpentanoate
CID 46930137
2-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664385
2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 78063599

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dibromothiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
The IUPAC name of 2-(4,5-dibromothiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid (CID 102841167) is 2-(4,5-dibromothiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid.
What is the SMILES notation for 2-(4,5-dibromothiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
The canonical SMILES for 2-(4,5-dibromothiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid is CCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C(=O)O)c1cc(Br)c(Br)s1.
What is the InChIKey of 2-(4,5-dibromothiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
The InChIKey is DLCMBOBOMSGIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Br2NO4S/c1-2-26(20(22(27)28)19-11-18(24)21(25)31-19)23(29)30-12-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-11,17,20H,2,12H2,1H3,(H,27,28).
What are the key properties of 2-(4,5-dibromothiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
2-(4,5-dibromothiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid has a molecular weight of 565.28 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dibromothiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 102841167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).