methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C16H21BrFNO4 — CID 67186122

IUPACmethyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1cc(Br)ccc1F)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21BrFNO4/c1-16(2,3)23-15(21)19(4)13(14(20)22-5)9-10-8-11(17)6-7-12(10)18/h6-8,13H,9H2,1-5H3/t13-/m0/s1
InChIKeyUVQHLRUVXLYPKG-ZDUSSCGKSA-N
MW390.25 g/mol
LogP3.54
Rot. Bonds4

About methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 67186122) has the molecular formula C16H21BrFNO4 and a molecular weight of 390.25 g/mol. Its IUPAC name is methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID67186122
Molecular FormulaC16H21BrFNO4
Molecular Weight390.25 g/mol
Exact Mass389.06
IUPAC Namemethyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1cc(Br)ccc1F)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21BrFNO4/c1-16(2,3)23-15(21)19(4)13(14(20)22-5)9-10-8-11(17)6-7-12(10)18/h6-8,13H,9H2,1-5H3/t13-/m0/s1
InChIKeyUVQHLRUVXLYPKG-ZDUSSCGKSA-N
XLogP3.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 77237029
tert-butyl N-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245720
methyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate
CID 58036872
(2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 160621440
2-bromo-1-(5-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one
CID 62394652
tert-butyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(18F)fluoro-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 129087280
[1-(5-bromo-2-fluorophenyl)-3-methoxy-3-methylbutan-2-yl]hydrazine
CID 105245363
methyl 3-(5-bromo-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 91412005
methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(3-oxopentanoyl)phenyl]propanoate
CID 147619536
1-(5-bromo-2-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-ol
CID 79047998
ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate
CID 83197556
methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599511

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 67186122) is methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is COC(=O)[C@H](Cc1cc(Br)ccc1F)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is UVQHLRUVXLYPKG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21BrFNO4/c1-16(2,3)23-15(21)19(4)13(14(20)22-5)9-10-8-11(17)6-7-12(10)18/h6-8,13H,9H2,1-5H3/t13-/m0/s1.
What are the key properties of methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 390.25 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 67186122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).