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

C24H22BrNO4S — CID 102841165

IUPAC2-(4-bromo-5-methylthiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
SMILESCCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C(=O)O)c1cc(Br)c(C)s1
InChIInChI=1S/C24H22BrNO4S/c1-3-26(22(23(27)28)21-12-20(25)14(2)31-21)24(29)30-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-12,19,22H,3,13H2,1-2H3,(H,27,28)
InChIKeyQRWLOOYKUQSMFD-UHFFFAOYSA-N
MW500.41 g/mol
LogP6.22
Rot. Bonds6

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

2-(4-bromo-5-methylthiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid (PubChem CID 102841165) has the molecular formula C24H22BrNO4S and a molecular weight of 500.41 g/mol. Its IUPAC name is 2-(4-bromo-5-methylthiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-(4-bromo-5-methylthiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
PubChem CID102841165
Molecular FormulaC24H22BrNO4S
Molecular Weight500.41 g/mol
Exact Mass499.05
IUPAC Name2-(4-bromo-5-methylthiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
SMILESCCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C(=O)O)c1cc(Br)c(C)s1
InChIInChI=1S/C24H22BrNO4S/c1-3-26(22(23(27)28)21-12-20(25)14(2)31-21)24(29)30-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-12,19,22H,3,13H2,1-2H3,(H,27,28)
InChIKeyQRWLOOYKUQSMFD-UHFFFAOYSA-N
XLogP6.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromo-5-methylthiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid with MolForge

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Related Compounds

2-(4,5-dibromothiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 102841167
2-(4-bromo-3-methylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 103714182
(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-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 102841127
2-(3-bromo-5-methylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 165439459
5-(4-bromo-5-methylthiophen-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 102844380
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-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664385
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-5-methylthiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
The IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid (CID 102841165) is 2-(4-bromo-5-methylthiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid.
What is the SMILES notation for 2-(4-bromo-5-methylthiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
The canonical SMILES for 2-(4-bromo-5-methylthiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid is CCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C(=O)O)c1cc(Br)c(C)s1.
What is the InChIKey of 2-(4-bromo-5-methylthiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
The InChIKey is QRWLOOYKUQSMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO4S/c1-3-26(22(23(27)28)21-12-20(25)14(2)31-21)24(29)30-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-12,19,22H,3,13H2,1-2H3,(H,27,28).
What are the key properties of 2-(4-bromo-5-methylthiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
2-(4-bromo-5-methylthiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid has a molecular weight of 500.41 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methylthiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 102841165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).