(2S)-2-amino-3-(2-tert-butyl-9-thiophen-2-ylfluoren-9-yl)oxybutanoic acid

C25H27NO3S — CID 70055257

IUPAC(2S)-2-amino-3-(2-tert-butyl-9-thiophen-2-ylfluoren-9-yl)oxybutanoic acid
SMILESCC(OC1(c2cccs2)c2ccccc2-c2ccc(C(C)(C)C)cc21)[C@H](N)C(=O)O
InChIInChI=1S/C25H27NO3S/c1-15(22(26)23(27)28)29-25(21-10-7-13-30-21)19-9-6-5-8-17(19)18-12-11-16(14-20(18)25)24(2,3)4/h5-15,22H,26H2,1-4H3,(H,27,28)/t15?,22-,25?/m0/s1
InChIKeySELKYRFLGBPGMD-BMHWKYIMSA-N
MW421.56 g/mol
LogP5.13
Rot. Bonds5

About (2S)-2-amino-3-(2-tert-butyl-9-thiophen-2-ylfluoren-9-yl)oxybutanoic acid

(2S)-2-amino-3-(2-tert-butyl-9-thiophen-2-ylfluoren-9-yl)oxybutanoic acid (PubChem CID 70055257) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-tert-butyl-9-thiophen-2-ylfluoren-9-yl)oxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-tert-butyl-9-thiophen-2-ylfluoren-9-yl)oxybutanoic acid
PubChem CID70055257
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Name(2S)-2-amino-3-(2-tert-butyl-9-thiophen-2-ylfluoren-9-yl)oxybutanoic acid
SMILESCC(OC1(c2cccs2)c2ccccc2-c2ccc(C(C)(C)C)cc21)[C@H](N)C(=O)O
InChIInChI=1S/C25H27NO3S/c1-15(22(26)23(27)28)29-25(21-10-7-13-30-21)19-9-6-5-8-17(19)18-12-11-16(14-20(18)25)24(2,3)4/h5-15,22H,26H2,1-4H3,(H,27,28)/t15?,22-,25?/m0/s1
InChIKeySELKYRFLGBPGMD-BMHWKYIMSA-N
XLogP5.13
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(2-phenyl-9-thiophen-2-ylfluoren-9-yl)oxybutanoic acid
CID 70052744
(2S)-2-amino-3-(2-methoxy-9-phenylfluoren-9-yl)oxybutanoic acid
CID 70055882
(2S,3R)-2-amino-3-[9-(3-cyclopentylthiophen-2-yl)fluoren-9-yl]oxybutanoic acid
CID 54236446
(2S)-2-amino-3-(9-butylfluoren-9-yl)oxybutanoic acid
CID 70055433
2,7-ditert-butyl-9-[2-[2-(2,7-ditert-butyl-9-hydroxyfluoren-9-yl)phenyl]phenyl]fluoren-9-ol
CID 10055798
2-tert-butyl-9,9'-spirobi[fluorene];2,2-dimethylpropane;ethane
CID 167665331
2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-amine
CID 151739192
2,7-ditert-butylspiro[fluorene-9,9'-xanthene]
CID 90153663
(2S,4S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(9-phenylfluoren-9-yl)amino]pentanoic acid
CID 10551810
3,6-ditert-butyl-9,9'-spirobi[fluorene]
CID 156624536
3-tert-butylspiro[9H-anthracene-10,9'-fluorene]
CID 175918743
2'-tert-butylspiro[cyclohexane-1,9'-fluorene]
CID 168798514

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-tert-butyl-9-thiophen-2-ylfluoren-9-yl)oxybutanoic acid?
The IUPAC name of (2S)-2-amino-3-(2-tert-butyl-9-thiophen-2-ylfluoren-9-yl)oxybutanoic acid (CID 70055257) is (2S)-2-amino-3-(2-tert-butyl-9-thiophen-2-ylfluoren-9-yl)oxybutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2-tert-butyl-9-thiophen-2-ylfluoren-9-yl)oxybutanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2-tert-butyl-9-thiophen-2-ylfluoren-9-yl)oxybutanoic acid is CC(OC1(c2cccs2)c2ccccc2-c2ccc(C(C)(C)C)cc21)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2-tert-butyl-9-thiophen-2-ylfluoren-9-yl)oxybutanoic acid?
The InChIKey is SELKYRFLGBPGMD-BMHWKYIMSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-15(22(26)23(27)28)29-25(21-10-7-13-30-21)19-9-6-5-8-17(19)18-12-11-16(14-20(18)25)24(2,3)4/h5-15,22H,26H2,1-4H3,(H,27,28)/t15?,22-,25?/m0/s1.
What are the key properties of (2S)-2-amino-3-(2-tert-butyl-9-thiophen-2-ylfluoren-9-yl)oxybutanoic acid?
(2S)-2-amino-3-(2-tert-butyl-9-thiophen-2-ylfluoren-9-yl)oxybutanoic acid has a molecular weight of 421.56 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-tert-butyl-9-thiophen-2-ylfluoren-9-yl)oxybutanoic acid is sourced from PubChem (CID 70055257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).