methyl 3-(4-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H22FNO5 — CID 156599436

IUPACmethyl 3-(4-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22FNO5/c1-16(2,3)23-15(20)18-12(14(19)22-5)8-10-6-7-11(17)9-13(10)21-4/h6-7,9,12H,8H2,1-5H3,(H,18,20)
InChIKeySGSBUZDYFQHMLB-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.44
Rot. Bonds5

About methyl 3-(4-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-(4-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 156599436) has the molecular formula C16H22FNO5 and a molecular weight of 327.35 g/mol. Its IUPAC name is methyl 3-(4-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID156599436
Molecular FormulaC16H22FNO5
Molecular Weight327.35 g/mol
Exact Mass327.15
IUPAC Namemethyl 3-(4-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22FNO5/c1-16(2,3)23-15(20)18-12(14(19)22-5)8-10-6-7-11(17)9-13(10)21-4/h6-7,9,12H,8H2,1-5H3,(H,18,20)
InChIKeySGSBUZDYFQHMLB-UHFFFAOYSA-N
XLogP2.44
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(Cyclopropylamino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871136
[2-(Cyclopentylamino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524336
[2-(Cyclohexylamino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 24671655
(2S)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
Phenyl 2-acetamido-3-(4-fluorophenyl)propanoate (3j)
CID 126842832
((S)-1-Formyl-pentyl)-carbamic acid 2-(3-methoxy-phenyl)-1,1-dimethyl-ethyl ester
CID 44343179
(3-Fluoro-4-methoxyphenyl)methyl 2-(cyclohexanecarbonylamino)acetate
CID 16301993
Ac-Tyr(me)-OMe
CID 6950955
Phenyl 2-acetamido-3-(2-fluorophenyl)propanoate (1j)
CID 126842830
Phenyl 2-acetamido-3-(3-fluorophenyl)propanoate (2j)
CID 126842831
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[4-(prop-2-en-1-yloxy)phenyl]propanoic acid
CID 10853202
2-([(tert-Butoxy)carbonyl]amino)-3-(3-methoxyphenyl)propanoic acid
CID 53396001

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(4-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 156599436) is methyl 3-(4-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(4-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(4-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1ccc(F)cc1OC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(4-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is SGSBUZDYFQHMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO5/c1-16(2,3)23-15(20)18-12(14(19)22-5)8-10-6-7-11(17)9-13(10)21-4/h6-7,9,12H,8H2,1-5H3,(H,18,20).
What are the key properties of methyl 3-(4-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(4-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 327.35 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 156599436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).