3-[5-(3-bromophenyl)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C28H22BrNO4S — CID 170882764

IUPAC3-[5-(3-bromophenyl)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(-c2cccc(Br)c2)s1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H22BrNO4S/c29-18-7-5-6-17(14-18)26-13-12-19(35-26)15-25(27(31)32)30-28(33)34-16-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-14,24-25H,15-16H2,(H,30,33)(H,31,32)
InChIKeyKVQUNZYEORICQB-UHFFFAOYSA-N
MW548.46 g/mol
LogP6.71
Rot. Bonds7

About 3-[5-(3-bromophenyl)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[5-(3-bromophenyl)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882764) has the molecular formula C28H22BrNO4S and a molecular weight of 548.46 g/mol. Its IUPAC name is 3-[5-(3-bromophenyl)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[5-(3-bromophenyl)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170882764
Molecular FormulaC28H22BrNO4S
Molecular Weight548.46 g/mol
Exact Mass547.05
IUPAC Name3-[5-(3-bromophenyl)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(-c2cccc(Br)c2)s1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H22BrNO4S/c29-18-7-5-6-17(14-18)26-13-12-19(35-26)15-25(27(31)32)30-28(33)34-16-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-14,24-25H,15-16H2,(H,30,33)(H,31,32)
InChIKeyKVQUNZYEORICQB-UHFFFAOYSA-N
XLogP6.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.46
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 2734448
3-(5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666211
3-(2,5-dibromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882250
3-(5-benzylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882739
3-(4-bromo-5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 102841304
3-[5-(dimethylamino)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882961
3-(6-bromonaphthalen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 155896697
(2S)-5-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 154726576
3-(5-bromo-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165485042
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methylphenyl)phenyl]propanoic acid
CID 170882616
(2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 21308673
3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666231

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-bromophenyl)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[5-(3-bromophenyl)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882764) is 3-[5-(3-bromophenyl)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[5-(3-bromophenyl)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[5-(3-bromophenyl)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1ccc(-c2cccc(Br)c2)s1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[5-(3-bromophenyl)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is KVQUNZYEORICQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrNO4S/c29-18-7-5-6-17(14-18)26-13-12-19(35-26)15-25(27(31)32)30-28(33)34-16-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-14,24-25H,15-16H2,(H,30,33)(H,31,32).
What are the key properties of 3-[5-(3-bromophenyl)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-[5-(3-bromophenyl)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 548.46 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-bromophenyl)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).