3-(5-bromo-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C21H17BrN2O4S — CID 165485042

IUPAC3-(5-bromo-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ncc(Br)s1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H17BrN2O4S/c22-18-10-23-19(29-18)9-17(20(25)26)24-21(27)28-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,10,16-17H,9,11H2,(H,24,27)(H,25,26)
InChIKeyIOFMDCALANJTFB-UHFFFAOYSA-N
MW473.35 g/mol
LogP4.44
Rot. Bonds6

About 3-(5-bromo-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(5-bromo-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 165485042) has the molecular formula C21H17BrN2O4S and a molecular weight of 473.35 g/mol. Its IUPAC name is 3-(5-bromo-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID165485042
Molecular FormulaC21H17BrN2O4S
Molecular Weight473.35 g/mol
Exact Mass472.01
IUPAC Name3-(5-bromo-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ncc(Br)s1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H17BrN2O4S/c22-18-10-23-19(29-18)9-17(20(25)26)24-21(27)28-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,10,16-17H,9,11H2,(H,24,27)(H,25,26)
InChIKeyIOFMDCALANJTFB-UHFFFAOYSA-N
XLogP4.44
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-benzylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882739
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CID 102841304
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-methyl-2-pyridinyl)propanoic acid
CID 178189514
3-(5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666211
(2S)-3-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 2734448
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-morpholin-4-yl-1,3-thiazol-5-yl)propanoic acid
CID 170881985
(2S)-3-(6-carbamoyl-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 169024955
3-(4-tert-butyl-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103747971
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(5-bromo-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 165485042) is 3-(5-bromo-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(5-bromo-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(5-bromo-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1ncc(Br)s1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-(5-bromo-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is IOFMDCALANJTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O4S/c22-18-10-23-19(29-18)9-17(20(25)26)24-21(27)28-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,10,16-17H,9,11H2,(H,24,27)(H,25,26).
What are the key properties of 3-(5-bromo-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(5-bromo-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 473.35 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 165485042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).