methyl 3-(4,5-difluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H21F2NO5 — CID 156599455

IUPACmethyl 3-(4,5-difluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1cc(F)c(F)cc1OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21F2NO5/c1-16(2,3)24-15(21)19-12(14(20)23-5)7-9-6-10(17)11(18)8-13(9)22-4/h6,8,12H,7H2,1-5H3,(H,19,21)
InChIKeyYVQGEOCOXJEDQG-UHFFFAOYSA-N
MW345.34 g/mol
LogP2.58
Rot. Bonds5

About methyl 3-(4,5-difluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-(4,5-difluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 156599455) has the molecular formula C16H21F2NO5 and a molecular weight of 345.34 g/mol. Its IUPAC name is methyl 3-(4,5-difluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4,5-difluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID156599455
Molecular FormulaC16H21F2NO5
Molecular Weight345.34 g/mol
Exact Mass345.14
IUPAC Namemethyl 3-(4,5-difluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1cc(F)c(F)cc1OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21F2NO5/c1-16(2,3)24-15(21)19-12(14(20)23-5)7-9-6-10(17)11(18)8-13(9)22-4/h6,8,12H,7H2,1-5H3,(H,19,21)
InChIKeyYVQGEOCOXJEDQG-UHFFFAOYSA-N
XLogP2.58
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(Cyclopentylamino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524336
[2-(Cyclohexylamino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 24671655
Ac-Tyr(me)-OMe
CID 6950955
dimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate
CID 25188721
(3S)-3-amino-4-[[1-methoxy-3-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73348526
Methyl 2-((tert-butoxycarbonyl)amino)-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 57634175
Methyl N-(tert-butoxycarbonyl)-O-(cis-3-fluorocyclobutyl)-L-tyrosinate
CID 66868905
Methyl (2S)-2-(Boc-amino)-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 67512974
N-boc-(O-2-fluoroethyl)-l-tyrosine methyl ester
CID 88574606
Methyl 2-((tert-butoxycarbonyl)amino)-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 135238999
Methyl 2-((tert-butoxycarbonyl)amino)-3-(3-methoxyphenyl)propanoate
CID 381727
Methyl 2-acetamido-3-(4-methoxyphenyl)propanoate
CID 3424081

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,5-difluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(4,5-difluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 156599455) is methyl 3-(4,5-difluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(4,5-difluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(4,5-difluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1cc(F)c(F)cc1OC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(4,5-difluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is YVQGEOCOXJEDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO5/c1-16(2,3)24-15(21)19-12(14(20)23-5)7-9-6-10(17)11(18)8-13(9)22-4/h6,8,12H,7H2,1-5H3,(H,19,21).
What are the key properties of methyl 3-(4,5-difluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(4,5-difluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 345.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,5-difluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 156599455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).