(4-methoxyphenyl)methyl (2R)-3-[4-((18F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C23H28FNO6 — CID 71476690

IUPAC(4-methoxyphenyl)methyl (2R)-3-[4-((18F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1ccc(COC(=O)[C@@H](Cc2ccc(OC[18F])cc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H28FNO6/c1-23(2,3)31-22(27)25-20(13-16-5-11-19(12-6-16)30-15-24)21(26)29-14-17-7-9-18(28-4)10-8-17/h5-12,20H,13-15H2,1-4H3,(H,25,27)/t20-/m1/s1/i24-1
InChIKeyGVLRSRVDRLZHON-LVHRIDKPSA-N
MW432.48 g/mol
LogP4.18
Rot. Bonds9

About (4-methoxyphenyl)methyl (2R)-3-[4-((18F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(4-methoxyphenyl)methyl (2R)-3-[4-((18F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 71476690) has the molecular formula C23H28FNO6 and a molecular weight of 432.48 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2R)-3-[4-((18F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2R)-3-[4-((18F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID71476690
Molecular FormulaC23H28FNO6
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name(4-methoxyphenyl)methyl (2R)-3-[4-((18F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1ccc(COC(=O)[C@@H](Cc2ccc(OC[18F])cc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H28FNO6/c1-23(2,3)31-22(27)25-20(13-16-5-11-19(12-6-16)30-15-24)21(26)29-14-17-7-9-18(28-4)10-8-17/h5-12,20H,13-15H2,1-4H3,(H,25,27)/t20-/m1/s1/i24-1
InChIKeyGVLRSRVDRLZHON-LVHRIDKPSA-N
XLogP4.18
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methoxyphenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(methylsulfanylmethoxy)phenyl]propanoate
CID 78033762
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68666555
4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 90037769
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 14560582
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 174441374
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
benzyl (2S)-3-[4-(2-methoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560603
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034543
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
tert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate
CID 145193446

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2R)-3-[4-((18F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (4-methoxyphenyl)methyl (2R)-3-[4-((18F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 71476690) is (4-methoxyphenyl)methyl (2R)-3-[4-((18F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2R)-3-[4-((18F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (4-methoxyphenyl)methyl (2R)-3-[4-((18F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COc1ccc(COC(=O)[C@@H](Cc2ccc(OC[18F])cc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2R)-3-[4-((18F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is GVLRSRVDRLZHON-LVHRIDKPSA-N. The full InChI is InChI=1S/C23H28FNO6/c1-23(2,3)31-22(27)25-20(13-16-5-11-19(12-6-16)30-15-24)21(26)29-14-17-7-9-18(28-4)10-8-17/h5-12,20H,13-15H2,1-4H3,(H,25,27)/t20-/m1/s1/i24-1.
What are the key properties of (4-methoxyphenyl)methyl (2R)-3-[4-((18F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(4-methoxyphenyl)methyl (2R)-3-[4-((18F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 432.48 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2R)-3-[4-((18F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 71476690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).