methyl (2S,3S,5S)-3-fluoro-2,7-dimethyl-4-oxo-5-(tritylamino)octanoate

C30H34FNO3 — CID 15386777

IUPACmethyl (2S,3S,5S)-3-fluoro-2,7-dimethyl-4-oxo-5-(tritylamino)octanoate
SMILESCOC(=O)[C@H](C)[C@H](F)C(=O)[C@H](CC(C)C)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H34FNO3/c1-21(2)20-26(28(33)27(31)22(3)29(34)35-4)32-30(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,21-22,26-27,32H,20H2,1-4H3/t22-,26+,27+/m1/s1
InChIKeyWMROJCFEWYLAMZ-ICTDUYRTSA-N
MW475.60 g/mol
LogP5.70
Rot. Bonds11

About methyl (2S,3S,5S)-3-fluoro-2,7-dimethyl-4-oxo-5-(tritylamino)octanoate

methyl (2S,3S,5S)-3-fluoro-2,7-dimethyl-4-oxo-5-(tritylamino)octanoate (PubChem CID 15386777) has the molecular formula C30H34FNO3 and a molecular weight of 475.60 g/mol. Its IUPAC name is methyl (2S,3S,5S)-3-fluoro-2,7-dimethyl-4-oxo-5-(tritylamino)octanoate.

Molecular Properties

Compound Namemethyl (2S,3S,5S)-3-fluoro-2,7-dimethyl-4-oxo-5-(tritylamino)octanoate
PubChem CID15386777
Molecular FormulaC30H34FNO3
Molecular Weight475.60 g/mol
Exact Mass475.25
IUPAC Namemethyl (2S,3S,5S)-3-fluoro-2,7-dimethyl-4-oxo-5-(tritylamino)octanoate
SMILESCOC(=O)[C@H](C)[C@H](F)C(=O)[C@H](CC(C)C)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H34FNO3/c1-21(2)20-26(28(33)27(31)22(3)29(34)35-4)32-30(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,21-22,26-27,32H,20H2,1-4H3/t22-,26+,27+/m1/s1
InChIKeyWMROJCFEWYLAMZ-ICTDUYRTSA-N
XLogP5.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,5S)-3-fluoro-2,7-dimethyl-4-oxo-5-(tritylamino)octanoate?
The IUPAC name of methyl (2S,3S,5S)-3-fluoro-2,7-dimethyl-4-oxo-5-(tritylamino)octanoate (CID 15386777) is methyl (2S,3S,5S)-3-fluoro-2,7-dimethyl-4-oxo-5-(tritylamino)octanoate.
What is the SMILES notation for methyl (2S,3S,5S)-3-fluoro-2,7-dimethyl-4-oxo-5-(tritylamino)octanoate?
The canonical SMILES for methyl (2S,3S,5S)-3-fluoro-2,7-dimethyl-4-oxo-5-(tritylamino)octanoate is COC(=O)[C@H](C)[C@H](F)C(=O)[C@H](CC(C)C)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S,3S,5S)-3-fluoro-2,7-dimethyl-4-oxo-5-(tritylamino)octanoate?
The InChIKey is WMROJCFEWYLAMZ-ICTDUYRTSA-N. The full InChI is InChI=1S/C30H34FNO3/c1-21(2)20-26(28(33)27(31)22(3)29(34)35-4)32-30(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,21-22,26-27,32H,20H2,1-4H3/t22-,26+,27+/m1/s1.
What are the key properties of methyl (2S,3S,5S)-3-fluoro-2,7-dimethyl-4-oxo-5-(tritylamino)octanoate?
methyl (2S,3S,5S)-3-fluoro-2,7-dimethyl-4-oxo-5-(tritylamino)octanoate has a molecular weight of 475.60 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,5S)-3-fluoro-2,7-dimethyl-4-oxo-5-(tritylamino)octanoate is sourced from PubChem (CID 15386777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).