methyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate

C18H17ClFNO4 — CID 9229576

IUPACmethyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H17ClFNO4/c1-24-18(23)16(9-12-5-3-2-4-6-12)21-17(22)11-25-13-7-8-15(20)14(19)10-13/h2-8,10,16H,9,11H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyJTGKQDDILKBGFD-MRXNPFEDSA-N
MW365.79 g/mol
LogP2.76
Rot. Bonds7

About methyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate

methyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate (PubChem CID 9229576) has the molecular formula C18H17ClFNO4 and a molecular weight of 365.79 g/mol. Its IUPAC name is methyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
PubChem CID9229576
Molecular FormulaC18H17ClFNO4
Molecular Weight365.79 g/mol
Exact Mass365.08
IUPAC Namemethyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H17ClFNO4/c1-24-18(23)16(9-12-5-3-2-4-6-12)21-17(22)11-25-13-7-8-15(20)14(19)10-13/h2-8,10,16H,9,11H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyJTGKQDDILKBGFD-MRXNPFEDSA-N
XLogP2.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 9229575
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
2-(3-chloro-4-fluorophenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 7751282
methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177937
2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-phenylacetamide
CID 56811334
2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid
CID 120702011
(2S)-2-methoxy-3-[4-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]propanoic acid
CID 58646642
2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]propanediamide
CID 47155227
(2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 119364207
methyl 2-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177933
2-(3-chloro-4-fluorophenoxy)-N-(1-hydroxy-3-phenylbutan-2-yl)acetamide
CID 146087967
methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
CID 8587328

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate (CID 9229576) is methyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccc(F)c(Cl)c1.
What is the InChIKey of methyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate?
The InChIKey is JTGKQDDILKBGFD-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17ClFNO4/c1-24-18(23)16(9-12-5-3-2-4-6-12)21-17(22)11-25-13-7-8-15(20)14(19)10-13/h2-8,10,16H,9,11H2,1H3,(H,21,22)/t16-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate?
methyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate has a molecular weight of 365.79 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 9229576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).