ethyl (2S)-2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-(3-fluoro-4-methoxyphenyl)acetate

C19H20BrFN2O4 — CID 99786695

IUPACethyl (2S)-2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCCOC(=O)[C@@H](NCC(=O)Nc1ccccc1Br)c1ccc(OC)c(F)c1
InChIInChI=1S/C19H20BrFN2O4/c1-3-27-19(25)18(12-8-9-16(26-2)14(21)10-12)22-11-17(24)23-15-7-5-4-6-13(15)20/h4-10,18,22H,3,11H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyPMNMDGAAGXDEOW-SFHVURJKSA-N
MW439.28 g/mol
LogP3.43
Rot. Bonds8

About ethyl (2S)-2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-(3-fluoro-4-methoxyphenyl)acetate

ethyl (2S)-2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-(3-fluoro-4-methoxyphenyl)acetate (PubChem CID 99786695) has the molecular formula C19H20BrFN2O4 and a molecular weight of 439.28 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-(3-fluoro-4-methoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-(3-fluoro-4-methoxyphenyl)acetate
PubChem CID99786695
Molecular FormulaC19H20BrFN2O4
Molecular Weight439.28 g/mol
Exact Mass438.06
IUPAC Nameethyl (2S)-2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCCOC(=O)[C@@H](NCC(=O)Nc1ccccc1Br)c1ccc(OC)c(F)c1
InChIInChI=1S/C19H20BrFN2O4/c1-3-27-19(25)18(12-8-9-16(26-2)14(21)10-12)22-11-17(24)23-15-7-5-4-6-13(15)20/h4-10,18,22H,3,11H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyPMNMDGAAGXDEOW-SFHVURJKSA-N
XLogP3.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.28
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-fluoro-4-methoxyphenyl)-2-(2-methoxyethylamino)acetate
CID 65096691
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(2-bromophenyl)acetamide
CID 112797136
ethyl 2-[[2-[[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-2-oxoethyl]amino]acetyl]amino]benzoate
CID 99785580
N-(2-bromophenyl)-2-(3,4-dimethoxyanilino)acetamide
CID 109009599
diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
CID 62795748
methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]propanoate
CID 60691142
2-(3-fluoro-4-methoxyphenyl)-2-(2-methylanilino)acetamide
CID 65096149
ethyl 3-(3-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171865985
methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate
CID 65096642
N-(2-bromophenyl)-2-[1-(2-fluorophenyl)ethylamino]acetamide
CID 18086074
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(2-phenylphenyl)acetamide
CID 112797150
N-(2-bromophenyl)-2-(hexan-2-ylamino)acetamide
CID 55050254

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-(3-fluoro-4-methoxyphenyl)acetate?
The IUPAC name of ethyl (2S)-2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-(3-fluoro-4-methoxyphenyl)acetate (CID 99786695) is ethyl (2S)-2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-(3-fluoro-4-methoxyphenyl)acetate.
What is the SMILES notation for ethyl (2S)-2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-(3-fluoro-4-methoxyphenyl)acetate?
The canonical SMILES for ethyl (2S)-2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-(3-fluoro-4-methoxyphenyl)acetate is CCOC(=O)[C@@H](NCC(=O)Nc1ccccc1Br)c1ccc(OC)c(F)c1.
What is the InChIKey of ethyl (2S)-2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-(3-fluoro-4-methoxyphenyl)acetate?
The InChIKey is PMNMDGAAGXDEOW-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20BrFN2O4/c1-3-27-19(25)18(12-8-9-16(26-2)14(21)10-12)22-11-17(24)23-15-7-5-4-6-13(15)20/h4-10,18,22H,3,11H2,1-2H3,(H,23,24)/t18-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-(3-fluoro-4-methoxyphenyl)acetate?
ethyl (2S)-2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-(3-fluoro-4-methoxyphenyl)acetate has a molecular weight of 439.28 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-(3-fluoro-4-methoxyphenyl)acetate is sourced from PubChem (CID 99786695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).