2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid

C27H27F2NO5S — CID 118872790

IUPAC2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid
SMILESCOC(C)C(NCC(=O)O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1
InChIInChI=1S/C27H27F2NO5S/c1-16(34-2)26(30-14-25(31)32)27(33)19-6-4-5-17(11-19)15-35-20-9-7-18(8-10-20)21-12-22(28)23(29)13-24(21)36-3/h4-13,16,26,30H,14-15H2,1-3H3,(H,31,32)
InChIKeyKKZWZKMGDYWDEO-UHFFFAOYSA-N
MW515.58 g/mol
LogP5.19
Rot. Bonds12

About 2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid

2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid (PubChem CID 118872790) has the molecular formula C27H27F2NO5S and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid
PubChem CID118872790
Molecular FormulaC27H27F2NO5S
Molecular Weight515.58 g/mol
Exact Mass515.16
IUPAC Name2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid
SMILESCOC(C)C(NCC(=O)O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1
InChIInChI=1S/C27H27F2NO5S/c1-16(34-2)26(30-14-25(31)32)27(33)19-6-4-5-17(11-19)15-35-20-9-7-18(8-10-20)21-12-22(28)23(29)13-24(21)36-3/h4-13,16,26,30H,14-15H2,1-3H3,(H,31,32)
InChIKeyKKZWZKMGDYWDEO-UHFFFAOYSA-N
XLogP5.19
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid with MolForge

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Related Compounds

2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 118872754
2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 118872662
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid
CID 118872747
3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]-N-[2-(methoxyamino)-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 86305439
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid
CID 118872858
methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoate
CID 67150363
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(piperidin-3-ylmethyl)amino]acetic acid
CID 118872893
[2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(methylamino)ethyl]amino]acetyl] 2,2,2-trifluoroacetate
CID 118872714
ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate
CID 118872917
ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(pyridin-3-ylmethyl)amino]acetate
CID 118872920
ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-4-ylmethyl)amino]acetate
CID 118872926
2-[tert-butyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 52933305

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid (CID 118872790) is 2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid is COC(C)C(NCC(=O)O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1.
What is the InChIKey of 2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid?
The InChIKey is KKZWZKMGDYWDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO5S/c1-16(34-2)26(30-14-25(31)32)27(33)19-6-4-5-17(11-19)15-35-20-9-7-18(8-10-20)21-12-22(28)23(29)13-24(21)36-3/h4-13,16,26,30H,14-15H2,1-3H3,(H,31,32).
What are the key properties of 2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid?
2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid has a molecular weight of 515.58 g/mol, XLogP of 5.19, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid is sourced from PubChem (CID 118872790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).