ethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate

C19H20FNO5 — CID 134919018

IUPACethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](O)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO5/c1-2-25-18(23)16(17(22)14-8-10-15(20)11-9-14)21-19(24)26-12-13-6-4-3-5-7-13/h3-11,16-17,22H,2,12H2,1H3,(H,21,24)/t16-,17+/m0/s1
InChIKeyGLADZYMZADMGSZ-DLBZAZTESA-N
MW361.37 g/mol
LogP2.72
Rot. Bonds7

About ethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate

ethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 134919018) has the molecular formula C19H20FNO5 and a molecular weight of 361.37 g/mol. Its IUPAC name is ethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID134919018
Molecular FormulaC19H20FNO5
Molecular Weight361.37 g/mol
Exact Mass361.13
IUPAC Nameethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](O)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO5/c1-2-25-18(23)16(17(22)14-8-10-15(20)11-9-14)21-19(24)26-12-13-6-4-3-5-7-13/h3-11,16-17,22H,2,12H2,1H3,(H,21,24)/t16-,17+/m0/s1
InChIKeyGLADZYMZADMGSZ-DLBZAZTESA-N
XLogP2.72
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Benzyloxycarbonyl-L-phenylalanine
CID 70878
IN2-(benzyloxycarbonyl)-N6-(tert-butoxycarbonyl)-L-lysine
CID 98765
N-((Phenylmethoxy)carbonyl)-L-phenylalanyl-L-phenylalanine
CID 114619
Z-Phe-Leu-OH
CID 7272330
Benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 562178
N-benzyloxycarbonyl-DL-3-phenylalanine
CID 100081
N-(Benzyloxycarbonyl)-D-phenylalanine
CID 675678
N-Benzyloxycarbonylphenylalanylalanine
CID 152128
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
Alanine, N-benzyloxycarbonyl-3-phenyl-, cyanomethyl ester, L-
CID 24313
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of ethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate (CID 134919018) is ethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for ethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate is CCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](O)c1ccc(F)cc1.
What is the InChIKey of ethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is GLADZYMZADMGSZ-DLBZAZTESA-N. The full InChI is InChI=1S/C19H20FNO5/c1-2-25-18(23)16(17(22)14-8-10-15(20)11-9-14)21-19(24)26-12-13-6-4-3-5-7-13/h3-11,16-17,22H,2,12H2,1H3,(H,21,24)/t16-,17+/m0/s1.
What are the key properties of ethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
ethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 361.37 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 134919018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).