2-(3-bromothiophen-2-yl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid

C24H20BrNO4S — CID 103829212

IUPAC2-(3-bromothiophen-2-yl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
SMILESO=C(O)C(c1sccc1Br)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CC1
InChIInChI=1S/C24H20BrNO4S/c25-20-11-12-31-22(20)21(23(27)28)26(14-9-10-14)24(29)30-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,11-12,14,19,21H,9-10,13H2,(H,27,28)
InChIKeyJBHSKZSIAQVQOU-UHFFFAOYSA-N
MW498.40 g/mol
LogP6.05
Rot. Bonds6

About 2-(3-bromothiophen-2-yl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid

2-(3-bromothiophen-2-yl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid (PubChem CID 103829212) has the molecular formula C24H20BrNO4S and a molecular weight of 498.40 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
PubChem CID103829212
Molecular FormulaC24H20BrNO4S
Molecular Weight498.40 g/mol
Exact Mass497.03
IUPAC Name2-(3-bromothiophen-2-yl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
SMILESO=C(O)C(c1sccc1Br)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CC1
InChIInChI=1S/C24H20BrNO4S/c25-20-11-12-31-22(20)21(23(27)28)26(14-9-10-14)24(29)30-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,11-12,14,19,21H,9-10,13H2,(H,27,28)
InChIKeyJBHSKZSIAQVQOU-UHFFFAOYSA-N
XLogP6.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.40
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-bromothiophen-2-yl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid with MolForge

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Related Compounds

2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid
CID 104770752
2-(4-chlorophenyl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 103665683
2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(2,6-dimethylphenyl)acetic acid
CID 103857654
(2S)-2-[cyclobutyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 69233050
2-[cyclopentyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 57367840
2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-[1-(2-hydroxyethyl)triazol-4-yl]acetic acid
CID 103696873
2-(4,5-dibromothiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 102841167
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
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl((113C)methyl)(15N)amino]-3-(113C)methyl(1,2,3,4-13C4)butanoic acid
CID 117065495
2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]propanoic acid
CID 165466336
2-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664385

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
The IUPAC name of 2-(3-bromothiophen-2-yl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid (CID 103829212) is 2-(3-bromothiophen-2-yl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid is O=C(O)C(c1sccc1Br)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CC1.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
The InChIKey is JBHSKZSIAQVQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrNO4S/c25-20-11-12-31-22(20)21(23(27)28)26(14-9-10-14)24(29)30-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,11-12,14,19,21H,9-10,13H2,(H,27,28).
What are the key properties of 2-(3-bromothiophen-2-yl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
2-(3-bromothiophen-2-yl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid has a molecular weight of 498.40 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 103829212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).