3-[[1-(4-bromophenyl)-1-methoxypropan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid

C16H23BrN2O4 — CID 122008933

IUPAC3-[[1-(4-bromophenyl)-1-methoxypropan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOC(c1ccc(Br)cc1)C(C)NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C16H23BrN2O4/c1-10(15(20)21)9-19(3)16(22)18-11(2)14(23-4)12-5-7-13(17)8-6-12/h5-8,10-11,14H,9H2,1-4H3,(H,18,22)(H,20,21)
InChIKeyQOYUFIFPEPZONN-UHFFFAOYSA-N
MW387.27 g/mol
LogP2.89
Rot. Bonds7

About 3-[[1-(4-bromophenyl)-1-methoxypropan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[1-(4-bromophenyl)-1-methoxypropan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122008933) has the molecular formula C16H23BrN2O4 and a molecular weight of 387.27 g/mol. Its IUPAC name is 3-[[1-(4-bromophenyl)-1-methoxypropan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(4-bromophenyl)-1-methoxypropan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122008933
Molecular FormulaC16H23BrN2O4
Molecular Weight387.27 g/mol
Exact Mass386.08
IUPAC Name3-[[1-(4-bromophenyl)-1-methoxypropan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOC(c1ccc(Br)cc1)C(C)NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C16H23BrN2O4/c1-10(15(20)21)9-19(3)16(22)18-11(2)14(23-4)12-5-7-13(17)8-6-12/h5-8,10-11,14H,9H2,1-4H3,(H,18,22)(H,20,21)
InChIKeyQOYUFIFPEPZONN-UHFFFAOYSA-N
XLogP2.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122008787
3-[1-(4-methoxyphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 66195659
3-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122004565
3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007474
2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011422
3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122000754
3-[[1-(3,4-difluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122008969
3-[bis(3-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122005019
2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011647
3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 82859933
3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007174
3-[2-(4-methoxyphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228886

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-bromophenyl)-1-methoxypropan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(4-bromophenyl)-1-methoxypropan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122008933) is 3-[[1-(4-bromophenyl)-1-methoxypropan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(4-bromophenyl)-1-methoxypropan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(4-bromophenyl)-1-methoxypropan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid is COC(c1ccc(Br)cc1)C(C)NC(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[[1-(4-bromophenyl)-1-methoxypropan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is QOYUFIFPEPZONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O4/c1-10(15(20)21)9-19(3)16(22)18-11(2)14(23-4)12-5-7-13(17)8-6-12/h5-8,10-11,14H,9H2,1-4H3,(H,18,22)(H,20,21).
What are the key properties of 3-[[1-(4-bromophenyl)-1-methoxypropan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[1-(4-bromophenyl)-1-methoxypropan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 387.27 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-bromophenyl)-1-methoxypropan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122008933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).