(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[3-(2-methoxynaphthalen-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propanoic acid

C25H20Br2N2O6 — CID 118596119

IUPAC(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[3-(2-methoxynaphthalen-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propanoic acid
SMILESCOc1ccc2ccccc2c1-c1noc(C)c1C(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O
InChIInChI=1S/C25H20Br2N2O6/c1-12-20(22(29-35-12)21-15-6-4-3-5-14(15)7-8-19(21)34-2)24(31)28-18(25(32)33)11-13-9-16(26)23(30)17(27)10-13/h3-10,18,30H,11H2,1-2H3,(H,28,31)(H,32,33)/t18-/m0/s1
InChIKeyNKPDXFKQKNKHNU-SFHVURJKSA-N
MW604.25 g/mol
LogP5.47
Rot. Bonds7

About (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[3-(2-methoxynaphthalen-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propanoic acid

(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[3-(2-methoxynaphthalen-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propanoic acid (PubChem CID 118596119) has the molecular formula C25H20Br2N2O6 and a molecular weight of 604.25 g/mol. Its IUPAC name is (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[3-(2-methoxynaphthalen-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[3-(2-methoxynaphthalen-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propanoic acid
PubChem CID118596119
Molecular FormulaC25H20Br2N2O6
Molecular Weight604.25 g/mol
Exact Mass601.97
IUPAC Name(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[3-(2-methoxynaphthalen-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propanoic acid
SMILESCOc1ccc2ccccc2c1-c1noc(C)c1C(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O
InChIInChI=1S/C25H20Br2N2O6/c1-12-20(22(29-35-12)21-15-6-4-3-5-14(15)7-8-19(21)34-2)24(31)28-18(25(32)33)11-13-9-16(26)23(30)17(27)10-13/h3-10,18,30H,11H2,1-2H3,(H,28,31)(H,32,33)/t18-/m0/s1
InChIKeyNKPDXFKQKNKHNU-SFHVURJKSA-N
XLogP5.47
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.25
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(2-methoxynaphthalen-1-yl)-5-methyl-1,2-oxazole-4-carboxylate
CID 102309206
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid
CID 11237587
2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid
CID 142765800
N-[1-(4-methoxyphenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 17330097
(2S)-3-(4-hydroxyphenyl)-2-[(3-methoxy-4-phenylmethoxybenzoyl)amino]propanoic acid
CID 2577208
(2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 12681284
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
N-(3,4-dimethoxyphenyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2366225
(2R)-3-(3-methylphenyl)-2-(naphthalene-2-carbonylamino)propanoic acid
CID 46884012
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
(2R)-2-[[5-(4-methoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid
CID 46191374
N-[2-[(4-methoxybenzoyl)amino]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 60532703

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[3-(2-methoxynaphthalen-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[3-(2-methoxynaphthalen-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propanoic acid (CID 118596119) is (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[3-(2-methoxynaphthalen-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[3-(2-methoxynaphthalen-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[3-(2-methoxynaphthalen-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propanoic acid is COc1ccc2ccccc2c1-c1noc(C)c1C(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O.
What is the InChIKey of (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[3-(2-methoxynaphthalen-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propanoic acid?
The InChIKey is NKPDXFKQKNKHNU-SFHVURJKSA-N. The full InChI is InChI=1S/C25H20Br2N2O6/c1-12-20(22(29-35-12)21-15-6-4-3-5-14(15)7-8-19(21)34-2)24(31)28-18(25(32)33)11-13-9-16(26)23(30)17(27)10-13/h3-10,18,30H,11H2,1-2H3,(H,28,31)(H,32,33)/t18-/m0/s1.
What are the key properties of (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[3-(2-methoxynaphthalen-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propanoic acid?
(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[3-(2-methoxynaphthalen-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propanoic acid has a molecular weight of 604.25 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[3-(2-methoxynaphthalen-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 118596119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).