methyl (3S)-2,2-difluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate

C19H19F2NO4 — CID 134835435

IUPACmethyl (3S)-2,2-difluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(F)(F)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H19F2NO4/c1-25-17(23)19(20,21)16(12-14-8-4-2-5-9-14)22-18(24)26-13-15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyDZSFZTBKPUAGLA-INIZCTEOSA-N
MW363.36 g/mol
LogP3.33
Rot. Bonds7

About methyl (3S)-2,2-difluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate

methyl (3S)-2,2-difluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 134835435) has the molecular formula C19H19F2NO4 and a molecular weight of 363.36 g/mol. Its IUPAC name is methyl (3S)-2,2-difluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (3S)-2,2-difluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID134835435
Molecular FormulaC19H19F2NO4
Molecular Weight363.36 g/mol
Exact Mass363.13
IUPAC Namemethyl (3S)-2,2-difluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(F)(F)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H19F2NO4/c1-25-17(23)19(20,21)16(12-14-8-4-2-5-9-14)22-18(24)26-13-15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyDZSFZTBKPUAGLA-INIZCTEOSA-N
XLogP3.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2,2-difluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (3S)-2,2-difluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate (CID 134835435) is methyl (3S)-2,2-difluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (3S)-2,2-difluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (3S)-2,2-difluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate is COC(=O)C(F)(F)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (3S)-2,2-difluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is DZSFZTBKPUAGLA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19F2NO4/c1-25-17(23)19(20,21)16(12-14-8-4-2-5-9-14)22-18(24)26-13-15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3,(H,22,24)/t16-/m0/s1.
What are the key properties of methyl (3S)-2,2-difluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
methyl (3S)-2,2-difluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 363.36 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2,2-difluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 134835435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).