3-[(4-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid

C15H19BrN2O5 — CID 122093422

IUPAC3-[(4-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOC(=O)c1cc(NC(=O)N(C)CC(C)C(=O)O)c(C)cc1Br
InChIInChI=1S/C15H19BrN2O5/c1-8-5-11(16)10(14(21)23-4)6-12(8)17-15(22)18(3)7-9(2)13(19)20/h5-6,9H,7H2,1-4H3,(H,17,22)(H,19,20)
InChIKeyCDOQXWUFENYLOD-UHFFFAOYSA-N
MW387.23 g/mol
LogP2.73
Rot. Bonds5

About 3-[(4-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(4-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122093422) has the molecular formula C15H19BrN2O5 and a molecular weight of 387.23 g/mol. Its IUPAC name is 3-[(4-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122093422
Molecular FormulaC15H19BrN2O5
Molecular Weight387.23 g/mol
Exact Mass386.05
IUPAC Name3-[(4-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOC(=O)c1cc(NC(=O)N(C)CC(C)C(=O)O)c(C)cc1Br
InChIInChI=1S/C15H19BrN2O5/c1-8-5-11(16)10(14(21)23-4)6-12(8)17-15(22)18(3)7-9(2)13(19)20/h5-6,9H,7H2,1-4H3,(H,17,22)(H,19,20)
InChIKeyCDOQXWUFENYLOD-UHFFFAOYSA-N
XLogP2.73
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122089680
3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007474
3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007174
3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122076811
3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 82859933
3-[(2-methoxy-5-methyl-3-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122086035
3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 120524139
3-[(2-ethoxycarbonyl-4-phenylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122087895
methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 146273918
3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075662
3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 65498833
3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122079216

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 122093422) is 3-[(4-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid is COC(=O)c1cc(NC(=O)N(C)CC(C)C(=O)O)c(C)cc1Br.
What is the InChIKey of 3-[(4-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is CDOQXWUFENYLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O5/c1-8-5-11(16)10(14(21)23-4)6-12(8)17-15(22)18(3)7-9(2)13(19)20/h5-6,9H,7H2,1-4H3,(H,17,22)(H,19,20).
What are the key properties of 3-[(4-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(4-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 387.23 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122093422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).