methyl 2-[4-[(1S)-1-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]phenoxy]acetate

C18H24BrNO6 — CID 70115475

IUPACmethyl 2-[4-[(1S)-1-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc([C@H](Br)C(NC(=O)OC(C)(C)C)C(C)=O)cc1
InChIInChI=1S/C18H24BrNO6/c1-11(21)16(20-17(23)26-18(2,3)4)15(19)12-6-8-13(9-7-12)25-10-14(22)24-5/h6-9,15-16H,10H2,1-5H3,(H,20,23)/t15-,16?/m0/s1
InChIKeyBAUHZGJFNYJPIF-VYRBHSGPSA-N
MW430.30 g/mol
LogP3.16
Rot. Bonds7

About methyl 2-[4-[(1S)-1-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]phenoxy]acetate

methyl 2-[4-[(1S)-1-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]phenoxy]acetate (PubChem CID 70115475) has the molecular formula C18H24BrNO6 and a molecular weight of 430.30 g/mol. Its IUPAC name is methyl 2-[4-[(1S)-1-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1S)-1-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]phenoxy]acetate
PubChem CID70115475
Molecular FormulaC18H24BrNO6
Molecular Weight430.30 g/mol
Exact Mass429.08
IUPAC Namemethyl 2-[4-[(1S)-1-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc([C@H](Br)C(NC(=O)OC(C)(C)C)C(C)=O)cc1
InChIInChI=1S/C18H24BrNO6/c1-11(21)16(20-17(23)26-18(2,3)4)15(19)12-6-8-13(9-7-12)25-10-14(22)24-5/h6-9,15-16H,10H2,1-5H3,(H,20,23)/t15-,16?/m0/s1
InChIKeyBAUHZGJFNYJPIF-VYRBHSGPSA-N
XLogP3.16
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 2-[4-[(1S)-1-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]phenoxy]acetate with MolForge

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Related Compounds

(2S)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59910020
methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
CID 59456133
methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate
CID 91382246
ethyl 2-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetate
CID 54020369
methyl 2-[4-(1-hydroxyethyl)phenoxy]acetate
CID 43503745
tert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate
CID 163650444
methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate
CID 11519263
tert-butyl N-[1-[4-[2-[2-[2-(2-methoxyethylperoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]carbamate
CID 144767912
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
(2R)-2-[4-[2-(azetidin-1-yl)-2-oxoethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 68620602
(2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 14110515
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138474448

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1S)-1-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(1S)-1-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]phenoxy]acetate (CID 70115475) is methyl 2-[4-[(1S)-1-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(1S)-1-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(1S)-1-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]phenoxy]acetate is COC(=O)COc1ccc([C@H](Br)C(NC(=O)OC(C)(C)C)C(C)=O)cc1.
What is the InChIKey of methyl 2-[4-[(1S)-1-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]phenoxy]acetate?
The InChIKey is BAUHZGJFNYJPIF-VYRBHSGPSA-N. The full InChI is InChI=1S/C18H24BrNO6/c1-11(21)16(20-17(23)26-18(2,3)4)15(19)12-6-8-13(9-7-12)25-10-14(22)24-5/h6-9,15-16H,10H2,1-5H3,(H,20,23)/t15-,16?/m0/s1.
What are the key properties of methyl 2-[4-[(1S)-1-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]phenoxy]acetate?
methyl 2-[4-[(1S)-1-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]phenoxy]acetate has a molecular weight of 430.30 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1S)-1-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]phenoxy]acetate is sourced from PubChem (CID 70115475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).