2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid

C21H15Br2NO4S — CID 102841127

IUPAC2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESO=C(NC(C(=O)O)c1cc(Br)c(Br)s1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H15Br2NO4S/c22-16-9-17(29-19(16)23)18(20(25)26)24-21(27)28-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-9,15,18H,10H2,(H,24,27)(H,25,26)
InChIKeyKPXZYCNIYMBWMW-UHFFFAOYSA-N
MW537.23 g/mol
LogP5.94
Rot. Bonds5

About 2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid

2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (PubChem CID 102841127) has the molecular formula C21H15Br2NO4S and a molecular weight of 537.23 g/mol. Its IUPAC name is 2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
PubChem CID102841127
Molecular FormulaC21H15Br2NO4S
Molecular Weight537.23 g/mol
Exact Mass534.91
IUPAC Name2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESO=C(NC(C(=O)O)c1cc(Br)c(Br)s1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H15Br2NO4S/c22-16-9-17(29-19(16)23)18(20(25)26)24-21(27)28-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-9,15,18H,10H2,(H,24,27)(H,25,26)
InChIKeyKPXZYCNIYMBWMW-UHFFFAOYSA-N
XLogP5.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.23
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-5-methylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 165439459
2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 24729690
2-(4,5-dibromothiophen-2-yl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 102841167
2-(5-bromo-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 165441428
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-phenylacetic acid
CID 170836423
2-(5-bromo-2-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 165441004
2-(3-bromo-5-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 165439898
2-(5-bromo-2-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 103663924
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(furan-2-yl)acetic acid
CID 5047789
2-[3-(difluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 103841374
2-(2,6-difluoro-4-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 167727046
3-(4-bromo-5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 102841304

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The IUPAC name of 2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (CID 102841127) is 2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The canonical SMILES for 2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is O=C(NC(C(=O)O)c1cc(Br)c(Br)s1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The InChIKey is KPXZYCNIYMBWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Br2NO4S/c22-16-9-17(29-19(16)23)18(20(25)26)24-21(27)28-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-9,15,18H,10H2,(H,24,27)(H,25,26).
What are the key properties of 2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid has a molecular weight of 537.23 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 102841127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).