(2S,3R)-2-amino-3-[9-(3-cyclopentylthiophen-2-yl)fluoren-9-yl]oxybutanoic acid

C26H27NO3S — CID 54236446

IUPAC(2S,3R)-2-amino-3-[9-(3-cyclopentylthiophen-2-yl)fluoren-9-yl]oxybutanoic acid
SMILESC[C@@H](OC1(c2sccc2C2CCCC2)c2ccccc2-c2ccccc21)[C@H](N)C(=O)O
InChIInChI=1S/C26H27NO3S/c1-16(23(27)25(28)29)30-26(24-18(14-15-31-24)17-8-2-3-9-17)21-12-6-4-10-19(21)20-11-5-7-13-22(20)26/h4-7,10-17,23H,2-3,8-9,27H2,1H3,(H,28,29)/t16-,23+/m1/s1
InChIKeyQMXITZYNCGUANT-MWTRTKDXSA-N
MW433.57 g/mol
LogP5.49
Rot. Bonds6

About (2S,3R)-2-amino-3-[9-(3-cyclopentylthiophen-2-yl)fluoren-9-yl]oxybutanoic acid

(2S,3R)-2-amino-3-[9-(3-cyclopentylthiophen-2-yl)fluoren-9-yl]oxybutanoic acid (PubChem CID 54236446) has the molecular formula C26H27NO3S and a molecular weight of 433.57 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-[9-(3-cyclopentylthiophen-2-yl)fluoren-9-yl]oxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-[9-(3-cyclopentylthiophen-2-yl)fluoren-9-yl]oxybutanoic acid
PubChem CID54236446
Molecular FormulaC26H27NO3S
Molecular Weight433.57 g/mol
Exact Mass433.17
IUPAC Name(2S,3R)-2-amino-3-[9-(3-cyclopentylthiophen-2-yl)fluoren-9-yl]oxybutanoic acid
SMILESC[C@@H](OC1(c2sccc2C2CCCC2)c2ccccc2-c2ccccc21)[C@H](N)C(=O)O
InChIInChI=1S/C26H27NO3S/c1-16(23(27)25(28)29)30-26(24-18(14-15-31-24)17-8-2-3-9-17)21-12-6-4-10-19(21)20-11-5-7-13-22(20)26/h4-7,10-17,23H,2-3,8-9,27H2,1H3,(H,28,29)/t16-,23+/m1/s1
InChIKeyQMXITZYNCGUANT-MWTRTKDXSA-N
XLogP5.49
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-amino-3-[9-(4-chlorophenyl)fluoren-9-yl]oxybutanoic acid
CID 54481020
(2S)-2-amino-3-(2-phenyl-9-thiophen-2-ylfluoren-9-yl)oxybutanoic acid
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(2S)-2-amino-3-(2-tert-butyl-9-thiophen-2-ylfluoren-9-yl)oxybutanoic acid
CID 70055257
(2S)-2-amino-3-(9-butylfluoren-9-yl)oxybutanoic acid
CID 70055433
(2S)-2-amino-3-(2-methoxy-9-phenylfluoren-9-yl)oxybutanoic acid
CID 70055882
1-[1-(2-cycloheptylphenyl)cyclopropyl]ethanamine
CID 117397248
1-[1-(2-cyclohexylphenyl)cyclopropyl]ethanamine
CID 117360924
ethyl 3-cyclobutylthiophene-2-carboxylate
CID 165454275
1-(2-cyclohexylphenyl)cyclobutane-1-carboxylic acid
CID 117399697
1-(2-cyclohexylphenyl)cyclopropane-1-carboxylic acid
CID 117362895
1-(3-cyclohexylthiophen-2-yl)-2-methylbut-2-en-1-amine
CID 70575894
2-(2-cyclopentylphenyl)-2-hydroxyacetic acid
CID 66679588

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-[9-(3-cyclopentylthiophen-2-yl)fluoren-9-yl]oxybutanoic acid?
The IUPAC name of (2S,3R)-2-amino-3-[9-(3-cyclopentylthiophen-2-yl)fluoren-9-yl]oxybutanoic acid (CID 54236446) is (2S,3R)-2-amino-3-[9-(3-cyclopentylthiophen-2-yl)fluoren-9-yl]oxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-3-[9-(3-cyclopentylthiophen-2-yl)fluoren-9-yl]oxybutanoic acid?
The canonical SMILES for (2S,3R)-2-amino-3-[9-(3-cyclopentylthiophen-2-yl)fluoren-9-yl]oxybutanoic acid is C[C@@H](OC1(c2sccc2C2CCCC2)c2ccccc2-c2ccccc21)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3R)-2-amino-3-[9-(3-cyclopentylthiophen-2-yl)fluoren-9-yl]oxybutanoic acid?
The InChIKey is QMXITZYNCGUANT-MWTRTKDXSA-N. The full InChI is InChI=1S/C26H27NO3S/c1-16(23(27)25(28)29)30-26(24-18(14-15-31-24)17-8-2-3-9-17)21-12-6-4-10-19(21)20-11-5-7-13-22(20)26/h4-7,10-17,23H,2-3,8-9,27H2,1H3,(H,28,29)/t16-,23+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-[9-(3-cyclopentylthiophen-2-yl)fluoren-9-yl]oxybutanoic acid?
(2S,3R)-2-amino-3-[9-(3-cyclopentylthiophen-2-yl)fluoren-9-yl]oxybutanoic acid has a molecular weight of 433.57 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-[9-(3-cyclopentylthiophen-2-yl)fluoren-9-yl]oxybutanoic acid is sourced from PubChem (CID 54236446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).