2-(5-bromofuran-2-yl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C15H20BrNO5 — CID 104653477

IUPAC2-(5-bromofuran-2-yl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N(C1CC1)C(C)(C(=O)O)c1ccc(Br)o1
InChIInChI=1S/C15H20BrNO5/c1-14(2,3)22-13(20)17(9-5-6-9)15(4,12(18)19)10-7-8-11(16)21-10/h7-9H,5-6H2,1-4H3,(H,18,19)
InChIKeyJYHDNCQCMPSGCA-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.74
Rot. Bonds4

About 2-(5-bromofuran-2-yl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

2-(5-bromofuran-2-yl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 104653477) has the molecular formula C15H20BrNO5 and a molecular weight of 374.23 g/mol. Its IUPAC name is 2-(5-bromofuran-2-yl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(5-bromofuran-2-yl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID104653477
Molecular FormulaC15H20BrNO5
Molecular Weight374.23 g/mol
Exact Mass373.05
IUPAC Name2-(5-bromofuran-2-yl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N(C1CC1)C(C)(C(=O)O)c1ccc(Br)o1
InChIInChI=1S/C15H20BrNO5/c1-14(2,3)22-13(20)17(9-5-6-9)15(4,12(18)19)10-7-8-11(16)21-10/h7-9H,5-6H2,1-4H3,(H,18,19)
InChIKeyJYHDNCQCMPSGCA-UHFFFAOYSA-N
XLogP3.74
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromofuran-2-yl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of 2-(5-bromofuran-2-yl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 104653477) is 2-(5-bromofuran-2-yl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for 2-(5-bromofuran-2-yl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for 2-(5-bromofuran-2-yl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CC(C)(C)OC(=O)N(C1CC1)C(C)(C(=O)O)c1ccc(Br)o1.
What is the InChIKey of 2-(5-bromofuran-2-yl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is JYHDNCQCMPSGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO5/c1-14(2,3)22-13(20)17(9-5-6-9)15(4,12(18)19)10-7-8-11(16)21-10/h7-9H,5-6H2,1-4H3,(H,18,19).
What are the key properties of 2-(5-bromofuran-2-yl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
2-(5-bromofuran-2-yl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 374.23 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromofuran-2-yl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 104653477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).