methyl (3S)-2-fluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate

C19H20FNO4 — CID 134835522

IUPACmethyl (3S)-2-fluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(F)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H20FNO4/c1-24-18(22)17(20)16(12-14-8-4-2-5-9-14)21-19(23)25-13-15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3,(H,21,23)/t16-,17?/m0/s1
InChIKeyHRKNAHNCEKSNEF-BHWOMJMDSA-N
MW345.37 g/mol
LogP3.04
Rot. Bonds7

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

methyl (3S)-2-fluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 134835522) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is methyl (3S)-2-fluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (3S)-2-fluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID134835522
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Namemethyl (3S)-2-fluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(F)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H20FNO4/c1-24-18(22)17(20)16(12-14-8-4-2-5-9-14)21-19(23)25-13-15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3,(H,21,23)/t16-,17?/m0/s1
InChIKeyHRKNAHNCEKSNEF-BHWOMJMDSA-N
XLogP3.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-fluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (3S)-2-fluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate (CID 134835522) is methyl (3S)-2-fluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (3S)-2-fluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (3S)-2-fluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate is COC(=O)C(F)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (3S)-2-fluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is HRKNAHNCEKSNEF-BHWOMJMDSA-N. The full InChI is InChI=1S/C19H20FNO4/c1-24-18(22)17(20)16(12-14-8-4-2-5-9-14)21-19(23)25-13-15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3,(H,21,23)/t16-,17?/m0/s1.
What are the key properties of methyl (3S)-2-fluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
methyl (3S)-2-fluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 345.37 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-fluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 134835522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).