3-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid

C14H16BrFN2O5 — CID 122089680

IUPAC3-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOC(=O)c1cc(Br)c(F)cc1NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C14H16BrFN2O5/c1-7(12(19)20)6-18(2)14(22)17-11-5-10(16)9(15)4-8(11)13(21)23-3/h4-5,7H,6H2,1-3H3,(H,17,22)(H,19,20)
InChIKeyRDVUCRWPRUWISK-UHFFFAOYSA-N
MW391.19 g/mol
LogP2.56
Rot. Bonds5

About 3-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122089680) has the molecular formula C14H16BrFN2O5 and a molecular weight of 391.19 g/mol. Its IUPAC name is 3-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122089680
Molecular FormulaC14H16BrFN2O5
Molecular Weight391.19 g/mol
Exact Mass390.02
IUPAC Name3-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOC(=O)c1cc(Br)c(F)cc1NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C14H16BrFN2O5/c1-7(12(19)20)6-18(2)14(22)17-11-5-10(16)9(15)4-8(11)13(21)23-3/h4-5,7H,6H2,1-3H3,(H,17,22)(H,19,20)
InChIKeyRDVUCRWPRUWISK-UHFFFAOYSA-N
XLogP2.56
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.19
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122093422
3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007174
3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 65498833
4,5-difluoro-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 62865574
3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 107530124
3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007474
4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122089682
3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 82859933
3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122079216
3-[(2-ethoxycarbonyl-4-phenylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122087895
3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075662
3-[(2-methoxy-5-methyl-3-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122086035

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 122089680) is 3-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid is COC(=O)c1cc(Br)c(F)cc1NC(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is RDVUCRWPRUWISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O5/c1-7(12(19)20)6-18(2)14(22)17-11-5-10(16)9(15)4-8(11)13(21)23-3/h4-5,7H,6H2,1-3H3,(H,17,22)(H,19,20).
What are the key properties of 3-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 391.19 g/mol, XLogP of 2.56, 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-fluoro-2-methoxycarbonylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122089680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).