2-[(3-bromophenyl)methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid

C16H22BrNO4 — CID 53487185

IUPAC2-[(3-bromophenyl)methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)CNCC(Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C16H22BrNO4/c1-16(2,3)22-14(19)10-18-9-12(15(20)21)7-11-5-4-6-13(17)8-11/h4-6,8,12,18H,7,9-10H2,1-3H3,(H,20,21)
InChIKeyCGDMUARVYYJJMV-UHFFFAOYSA-N
MW372.26 g/mol
LogP2.62
Rot. Bonds7

About 2-[(3-bromophenyl)methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid

2-[(3-bromophenyl)methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid (PubChem CID 53487185) has the molecular formula C16H22BrNO4 and a molecular weight of 372.26 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
PubChem CID53487185
Molecular FormulaC16H22BrNO4
Molecular Weight372.26 g/mol
Exact Mass371.07
IUPAC Name2-[(3-bromophenyl)methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)CNCC(Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C16H22BrNO4/c1-16(2,3)22-14(19)10-18-9-12(15(20)21)7-11-5-4-6-13(17)8-11/h4-6,8,12,18H,7,9-10H2,1-3H3,(H,20,21)
InChIKeyCGDMUARVYYJJMV-UHFFFAOYSA-N
XLogP2.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3-bromophenyl)methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 25417710
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
tert-butyl 2-[(2-amino-3-phenylpropyl)amino]acetate
CID 143401846
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417738
2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid
CID 115514742
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate
CID 122600516
(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid
CID 170899853
(2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178056781
(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-(3-bromophenyl)propanoic acid
CID 67171014

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-[(3-bromophenyl)methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid (CID 53487185) is 2-[(3-bromophenyl)methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid is CC(C)(C)OC(=O)CNCC(Cc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid?
The InChIKey is CGDMUARVYYJJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4/c1-16(2,3)22-14(19)10-18-9-12(15(20)21)7-11-5-4-6-13(17)8-11/h4-6,8,12,18H,7,9-10H2,1-3H3,(H,20,21).
What are the key properties of 2-[(3-bromophenyl)methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid?
2-[(3-bromophenyl)methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid has a molecular weight of 372.26 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 53487185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).