2-(3-bromo-5-methylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid

C22H18BrNO4S — CID 165439459

IUPAC2-(3-bromo-5-methylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESCc1cc(Br)c(C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)s1
InChIInChI=1S/C22H18BrNO4S/c1-12-10-18(23)20(29-12)19(21(25)26)24-22(27)28-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-10,17,19H,11H2,1H3,(H,24,27)(H,25,26)
InChIKeyNBEMVPHJNHCDLO-UHFFFAOYSA-N
MW472.36 g/mol
LogP5.48
Rot. Bonds5

About 2-(3-bromo-5-methylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid

2-(3-bromo-5-methylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (PubChem CID 165439459) has the molecular formula C22H18BrNO4S and a molecular weight of 472.36 g/mol. Its IUPAC name is 2-(3-bromo-5-methylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-5-methylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
PubChem CID165439459
Molecular FormulaC22H18BrNO4S
Molecular Weight472.36 g/mol
Exact Mass471.01
IUPAC Name2-(3-bromo-5-methylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESCc1cc(Br)c(C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)s1
InChIInChI=1S/C22H18BrNO4S/c1-12-10-18(23)20(29-12)19(21(25)26)24-22(27)28-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-10,17,19H,11H2,1H3,(H,24,27)(H,25,26)
InChIKeyNBEMVPHJNHCDLO-UHFFFAOYSA-N
XLogP5.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.36
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 102841127
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-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 24729690
2-(5-bromo-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 165441428
2-(5-bromo-2-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 103663924
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
2-(2,6-difluoro-4-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 167727046
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-phenylacetic acid
CID 170836423
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The IUPAC name of 2-(3-bromo-5-methylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (CID 165439459) is 2-(3-bromo-5-methylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-(3-bromo-5-methylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The canonical SMILES for 2-(3-bromo-5-methylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is Cc1cc(Br)c(C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)s1.
What is the InChIKey of 2-(3-bromo-5-methylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The InChIKey is NBEMVPHJNHCDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO4S/c1-12-10-18(23)20(29-12)19(21(25)26)24-22(27)28-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-10,17,19H,11H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 2-(3-bromo-5-methylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
2-(3-bromo-5-methylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid has a molecular weight of 472.36 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-methylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 165439459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).