tert-butyl (2S)-4-hydroxy-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]butanoate

C29H33NO3 — CID 44602403

IUPACtert-butyl (2S)-4-hydroxy-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]butanoate
SMILESCC(C)(C)OC(=O)[C@@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(C)(C)CO
InChIInChI=1S/C29H33NO3/c1-27(2,3)33-26(32)25(28(4,5)19-31)30-29(20-13-7-6-8-14-20)23-17-11-9-15-21(23)22-16-10-12-18-24(22)29/h6-18,25,30-31H,19H2,1-5H3/t25-/m1/s1
InChIKeyLMWHEZIUHUPFIQ-RUZDIDTESA-N
MW443.59 g/mol
LogP5.28
Rot. Bonds6

About tert-butyl (2S)-4-hydroxy-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]butanoate

tert-butyl (2S)-4-hydroxy-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]butanoate (PubChem CID 44602403) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is tert-butyl (2S)-4-hydroxy-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-hydroxy-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]butanoate
PubChem CID44602403
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Nametert-butyl (2S)-4-hydroxy-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]butanoate
SMILESCC(C)(C)OC(=O)[C@@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(C)(C)CO
InChIInChI=1S/C29H33NO3/c1-27(2,3)33-26(32)25(28(4,5)19-31)30-29(20-13-7-6-8-14-20)23-17-11-9-15-21(23)22-16-10-12-18-24(22)29/h6-18,25,30-31H,19H2,1-5H3/t25-/m1/s1
InChIKeyLMWHEZIUHUPFIQ-RUZDIDTESA-N
XLogP5.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-hydroxy-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]butanoate?
The IUPAC name of tert-butyl (2S)-4-hydroxy-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]butanoate (CID 44602403) is tert-butyl (2S)-4-hydroxy-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]butanoate.
What is the SMILES notation for tert-butyl (2S)-4-hydroxy-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]butanoate?
The canonical SMILES for tert-butyl (2S)-4-hydroxy-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]butanoate is CC(C)(C)OC(=O)[C@@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(C)(C)CO.
What is the InChIKey of tert-butyl (2S)-4-hydroxy-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]butanoate?
The InChIKey is LMWHEZIUHUPFIQ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H33NO3/c1-27(2,3)33-26(32)25(28(4,5)19-31)30-29(20-13-7-6-8-14-20)23-17-11-9-15-21(23)22-16-10-12-18-24(22)29/h6-18,25,30-31H,19H2,1-5H3/t25-/m1/s1.
What are the key properties of tert-butyl (2S)-4-hydroxy-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]butanoate?
tert-butyl (2S)-4-hydroxy-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]butanoate has a molecular weight of 443.59 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-hydroxy-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]butanoate is sourced from PubChem (CID 44602403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).