2-(5-bromofuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C12H16BrNO5 — CID 104653465

IUPAC2-(5-bromofuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(C)(C(=O)O)c1ccc(Br)o1
InChIInChI=1S/C12H16BrNO5/c1-11(2,3)19-10(17)14-12(4,9(15)16)7-5-6-8(13)18-7/h5-6H,1-4H3,(H,14,17)(H,15,16)
InChIKeyDPNADIABCSUKTB-UHFFFAOYSA-N
MW334.17 g/mol
LogP2.87
Rot. Bonds3

About 2-(5-bromofuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

2-(5-bromofuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 104653465) has the molecular formula C12H16BrNO5 and a molecular weight of 334.17 g/mol. Its IUPAC name is 2-(5-bromofuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name2-(5-bromofuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID104653465
Molecular FormulaC12H16BrNO5
Molecular Weight334.17 g/mol
Exact Mass333.02
IUPAC Name2-(5-bromofuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(C)(C(=O)O)c1ccc(Br)o1
InChIInChI=1S/C12H16BrNO5/c1-11(2,3)19-10(17)14-12(4,9(15)16)7-5-6-8(13)18-7/h5-6H,1-4H3,(H,14,17)(H,15,16)
InChIKeyDPNADIABCSUKTB-UHFFFAOYSA-N
XLogP2.87
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(5-bromothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 91927821
tert-butyl 5-bromofuran-2-carboxylate
CID 18788676
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 101134565
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)propanoic acid
CID 127263628
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid;trifluoromethanesulfonic acid
CID 87606974
2-(5-bromofuran-2-yl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 104653477
methoxymethylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoic acid
CID 91476409
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 15384695
tert-butyl N-[1-(5-bromofuran-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate
CID 104856607
methyl 2-(5-bromofuran-2-yl)-2-(4-methylanilino)propanoate
CID 104653371
2-(5-bromofuran-2-yl)-2-(cyclopropylmethylamino)propanamide
CID 104653364
(2S,3R)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 22874185

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromofuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 2-(5-bromofuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 104653465) is 2-(5-bromofuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 2-(5-bromofuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 2-(5-bromofuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(C)(C(=O)O)c1ccc(Br)o1.
What is the InChIKey of 2-(5-bromofuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is DPNADIABCSUKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO5/c1-11(2,3)19-10(17)14-12(4,9(15)16)7-5-6-8(13)18-7/h5-6H,1-4H3,(H,14,17)(H,15,16).
What are the key properties of 2-(5-bromofuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
2-(5-bromofuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 334.17 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromofuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 104653465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).