3-(4-bromo-5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C22H17BrClNO4S — CID 102841304

IUPAC3-(4-bromo-5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cc(Br)c(Cl)s1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H17BrClNO4S/c23-18-9-12(30-20(18)24)10-19(21(26)27)25-22(28)29-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-9,17,19H,10-11H2,(H,25,28)(H,26,27)
InChIKeyJYIPRJAZAUQDKK-UHFFFAOYSA-N
MW506.81 g/mol
LogP5.70
Rot. Bonds6

About 3-(4-bromo-5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(4-bromo-5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 102841304) has the molecular formula C22H17BrClNO4S and a molecular weight of 506.81 g/mol. Its IUPAC name is 3-(4-bromo-5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID102841304
Molecular FormulaC22H17BrClNO4S
Molecular Weight506.81 g/mol
Exact Mass504.98
IUPAC Name3-(4-bromo-5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cc(Br)c(Cl)s1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H17BrClNO4S/c23-18-9-12(30-20(18)24)10-19(21(26)27)25-22(28)29-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-9,17,19H,10-11H2,(H,25,28)(H,26,27)
InChIKeyJYIPRJAZAUQDKK-UHFFFAOYSA-N
XLogP5.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.81
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666211
3-[5-(3-bromophenyl)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882764
3-(5-benzylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882739
3-(2,5-dibromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882250
3-[5-(dimethylamino)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882961
3-(5-bromo-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165485042
(2S)-3-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 2734448
3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666231
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
3-(3-bromo-2-hydroxy-5-propan-2-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882815
3-(2,3-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666314
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90457414

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(4-bromo-5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 102841304) is 3-(4-bromo-5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(4-bromo-5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(4-bromo-5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1cc(Br)c(Cl)s1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-(4-bromo-5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is JYIPRJAZAUQDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClNO4S/c23-18-9-12(30-20(18)24)10-19(21(26)27)25-22(28)29-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-9,17,19H,10-11H2,(H,25,28)(H,26,27).
What are the key properties of 3-(4-bromo-5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(4-bromo-5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 506.81 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 102841304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).