2-[4-(aminomethyl)-3-fluorophenoxy]-3-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-4-methoxy-4-oxobutanoic acid

C24H28F2N2O8 — CID 70149395

IUPAC2-[4-(aminomethyl)-3-fluorophenoxy]-3-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(Oc1ccc(CNC(=O)OC(C)(C)C)c(F)c1)C(Oc1ccc(CN)c(F)c1)C(=O)O
InChIInChI=1S/C24H28F2N2O8/c1-24(2,3)36-23(32)28-12-14-6-8-16(10-18(14)26)35-20(22(31)33-4)19(21(29)30)34-15-7-5-13(11-27)17(25)9-15/h5-10,19-20H,11-12,27H2,1-4H3,(H,28,32)(H,29,30)
InChIKeyVJKGEZLVJGNZSX-UHFFFAOYSA-N
MW510.49 g/mol
LogP2.90
Rot. Bonds10

About 2-[4-(aminomethyl)-3-fluorophenoxy]-3-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-4-methoxy-4-oxobutanoic acid

2-[4-(aminomethyl)-3-fluorophenoxy]-3-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-4-methoxy-4-oxobutanoic acid (PubChem CID 70149395) has the molecular formula C24H28F2N2O8 and a molecular weight of 510.49 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-3-fluorophenoxy]-3-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[4-(aminomethyl)-3-fluorophenoxy]-3-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-4-methoxy-4-oxobutanoic acid
PubChem CID70149395
Molecular FormulaC24H28F2N2O8
Molecular Weight510.49 g/mol
Exact Mass510.18
IUPAC Name2-[4-(aminomethyl)-3-fluorophenoxy]-3-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(Oc1ccc(CNC(=O)OC(C)(C)C)c(F)c1)C(Oc1ccc(CN)c(F)c1)C(=O)O
InChIInChI=1S/C24H28F2N2O8/c1-24(2,3)36-23(32)28-12-14-6-8-16(10-18(14)26)35-20(22(31)33-4)19(21(29)30)34-15-7-5-13(11-27)17(25)9-15/h5-10,19-20H,11-12,27H2,1-4H3,(H,28,32)(H,29,30)
InChIKeyVJKGEZLVJGNZSX-UHFFFAOYSA-N
XLogP2.90
TPSA146.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-(aminomethyl)-3-fluorophenoxy]-3-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-4-methoxy-4-oxobutanoic acid with MolForge

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Related Compounds

tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate
CID 142209831
tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate
CID 59988320
2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 83410744
methyl 3-(2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135238999
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148
tert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate
CID 20777475
[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 146597984
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
2-[(2-fluoro-4-methoxyphenyl)methylamino]ethylurea
CID 102876604
tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate
CID 159590689

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-3-fluorophenoxy]-3-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 2-[4-(aminomethyl)-3-fluorophenoxy]-3-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-4-methoxy-4-oxobutanoic acid (CID 70149395) is 2-[4-(aminomethyl)-3-fluorophenoxy]-3-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 2-[4-(aminomethyl)-3-fluorophenoxy]-3-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 2-[4-(aminomethyl)-3-fluorophenoxy]-3-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-4-methoxy-4-oxobutanoic acid is COC(=O)C(Oc1ccc(CNC(=O)OC(C)(C)C)c(F)c1)C(Oc1ccc(CN)c(F)c1)C(=O)O.
What is the InChIKey of 2-[4-(aminomethyl)-3-fluorophenoxy]-3-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-4-methoxy-4-oxobutanoic acid?
The InChIKey is VJKGEZLVJGNZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O8/c1-24(2,3)36-23(32)28-12-14-6-8-16(10-18(14)26)35-20(22(31)33-4)19(21(29)30)34-15-7-5-13(11-27)17(25)9-15/h5-10,19-20H,11-12,27H2,1-4H3,(H,28,32)(H,29,30).
What are the key properties of 2-[4-(aminomethyl)-3-fluorophenoxy]-3-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-4-methoxy-4-oxobutanoic acid?
2-[4-(aminomethyl)-3-fluorophenoxy]-3-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-4-methoxy-4-oxobutanoic acid has a molecular weight of 510.49 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-3-fluorophenoxy]-3-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 70149395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).