3-(4-bromophenyl)-3-(furan-3-carbonylamino)propanoic acid

C14H12BrNO4 — CID 75417900

IUPAC3-(4-bromophenyl)-3-(furan-3-carbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccoc1)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO4/c15-11-3-1-9(2-4-11)12(7-13(17)18)16-14(19)10-5-6-20-8-10/h1-6,8,12H,7H2,(H,16,19)(H,17,18)
InChIKeyLCTYMJHKVSUYKN-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.99
Rot. Bonds5

About 3-(4-bromophenyl)-3-(furan-3-carbonylamino)propanoic acid

3-(4-bromophenyl)-3-(furan-3-carbonylamino)propanoic acid (PubChem CID 75417900) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(furan-3-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-(furan-3-carbonylamino)propanoic acid
PubChem CID75417900
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name3-(4-bromophenyl)-3-(furan-3-carbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccoc1)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO4/c15-11-3-1-9(2-4-11)12(7-13(17)18)16-14(19)10-5-6-20-8-10/h1-6,8,12H,7H2,(H,16,19)(H,17,18)
InChIKeyLCTYMJHKVSUYKN-UHFFFAOYSA-N
XLogP2.99
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(4-bromophenyl)-3-(furan-3-carbonylamino)propanoic acid
CID 97209280
(3R)-3-(4-chloro-3-fluorophenyl)-3-(furan-3-carbonylamino)propanoic acid
CID 97337496
methyl (3S)-3-(furan-3-carbonylamino)-3-phenylpropanoate
CID 41177012
N-[(1R)-2-hydroxy-1-phenylethyl]furan-3-carboxamide
CID 113258885
N-[(1S)-1-(4-chlorophenyl)propyl]furan-3-carboxamide
CID 41490385
N-[(1R)-2-(2-oxo-1-pyridinyl)-1-phenylethyl]furan-3-carboxamide
CID 100735320
N-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]furan-3-carboxamide
CID 124872786
3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2766043
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
3-benzamido-3-phenylpropanoic acid
CID 2834576
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
N-[(1S)-1-(4-bromophenyl)propyl]benzamide
CID 26776311

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-(furan-3-carbonylamino)propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-3-(furan-3-carbonylamino)propanoic acid (CID 75417900) is 3-(4-bromophenyl)-3-(furan-3-carbonylamino)propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-3-(furan-3-carbonylamino)propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-3-(furan-3-carbonylamino)propanoic acid is O=C(O)CC(NC(=O)c1ccoc1)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-3-(furan-3-carbonylamino)propanoic acid?
The InChIKey is LCTYMJHKVSUYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c15-11-3-1-9(2-4-11)12(7-13(17)18)16-14(19)10-5-6-20-8-10/h1-6,8,12H,7H2,(H,16,19)(H,17,18).
What are the key properties of 3-(4-bromophenyl)-3-(furan-3-carbonylamino)propanoic acid?
3-(4-bromophenyl)-3-(furan-3-carbonylamino)propanoic acid has a molecular weight of 338.16 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-(furan-3-carbonylamino)propanoic acid is sourced from PubChem (CID 75417900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).