methyl (3S)-3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate

C18H18FNO4 — CID 51558007

IUPACmethyl (3S)-3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)COc1ccccc1F)c1ccccc1
InChIInChI=1S/C18H18FNO4/c1-23-18(22)11-15(13-7-3-2-4-8-13)20-17(21)12-24-16-10-6-5-9-14(16)19/h2-10,15H,11-12H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyJQYDNEGAYUGKRZ-HNNXBMFYSA-N
MW331.34 g/mol
LogP2.63
Rot. Bonds7

About methyl (3S)-3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate

methyl (3S)-3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate (PubChem CID 51558007) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is methyl (3S)-3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
PubChem CID51558007
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Namemethyl (3S)-3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)COc1ccccc1F)c1ccccc1
InChIInChI=1S/C18H18FNO4/c1-23-18(22)11-15(13-7-3-2-4-8-13)20-17(21)12-24-16-10-6-5-9-14(16)19/h2-10,15H,11-12H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyJQYDNEGAYUGKRZ-HNNXBMFYSA-N
XLogP2.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 55439728
methyl 3-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 18121206
methyl 3-[[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 17414893
2-(2-fluorophenoxy)-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 103772671
methyl (3R)-3-(4-fluorophenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 51967900
(2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307164
3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid
CID 45432854
methyl 3-[[2-(4-acetylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 46637572
methyl (3R)-3-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
CID 40856393
3-[[2-(2-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461296
methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate (CID 51558007) is methyl (3S)-3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate is COC(=O)C[C@H](NC(=O)COc1ccccc1F)c1ccccc1.
What is the InChIKey of methyl (3S)-3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate?
The InChIKey is JQYDNEGAYUGKRZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-23-18(22)11-15(13-7-3-2-4-8-13)20-17(21)12-24-16-10-6-5-9-14(16)19/h2-10,15H,11-12H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of methyl (3S)-3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate?
methyl (3S)-3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate has a molecular weight of 331.34 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 51558007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).