ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate

C18H17F2NO4 — CID 66843057

IUPACethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C18H17F2NO4/c1-2-25-18(24)15(10-11-6-8-12(22)9-7-11)21-17(23)16-13(19)4-3-5-14(16)20/h3-9,15,22H,2,10H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyPJRQINYYCPBVBU-HNNXBMFYSA-N
MW349.33 g/mol
LogP2.57
Rot. Bonds6

About ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate

ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 66843057) has the molecular formula C18H17F2NO4 and a molecular weight of 349.33 g/mol. Its IUPAC name is ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID66843057
Molecular FormulaC18H17F2NO4
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Nameethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C18H17F2NO4/c1-2-25-18(24)15(10-11-6-8-12(22)9-7-11)21-17(23)16-13(19)4-3-5-14(16)20/h3-9,15,22H,2,10H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyPJRQINYYCPBVBU-HNNXBMFYSA-N
XLogP2.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 68842473
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
CID 168727157
diethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate
CID 59587668
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 3372562
butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 101068161
ethyl 2-(3,3-diphenylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 18468105
ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 101384304
ethyl (2S)-2-[[2-(4-hydroxyphenoxy)acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 70496078
ethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 7073375
ethyl (2R)-3-(4-fluorophenyl)-2-(furan-2-carbonylamino)propanoate
CID 66813442

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate (CID 66843057) is ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate is CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1c(F)cccc1F.
What is the InChIKey of ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is PJRQINYYCPBVBU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17F2NO4/c1-2-25-18(24)15(10-11-6-8-12(22)9-7-11)21-17(23)16-13(19)4-3-5-14(16)20/h3-9,15,22H,2,10H2,1H3,(H,21,23)/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate?
ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 349.33 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 66843057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).