(4-bromophenyl)methyl 2-amino-3-(1H-imidazol-5-yl)propanoate

C13H14BrN3O2 — CID 82824643

IUPAC(4-bromophenyl)methyl 2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESNC(Cc1cnc[nH]1)C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3O2/c14-10-3-1-9(2-4-10)7-19-13(18)12(15)5-11-6-16-8-17-11/h1-4,6,8,12H,5,7,15H2,(H,16,17)
InChIKeyXYXBBWDLDDNRKM-UHFFFAOYSA-N
MW324.18 g/mol
LogP1.79
Rot. Bonds5

About (4-bromophenyl)methyl 2-amino-3-(1H-imidazol-5-yl)propanoate

(4-bromophenyl)methyl 2-amino-3-(1H-imidazol-5-yl)propanoate (PubChem CID 82824643) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2-amino-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2-amino-3-(1H-imidazol-5-yl)propanoate
PubChem CID82824643
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name(4-bromophenyl)methyl 2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESNC(Cc1cnc[nH]1)C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3O2/c14-10-3-1-9(2-4-10)7-19-13(18)12(15)5-11-6-16-8-17-11/h1-4,6,8,12H,5,7,15H2,(H,16,17)
InChIKeyXYXBBWDLDDNRKM-UHFFFAOYSA-N
XLogP1.79
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromophenyl)methyl (2R)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104894912
(4-chlorophenyl)methyl (2R)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104894908
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753
chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57466385
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104563198
nitroso (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 87399631
(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
CID 22877832
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
cyclopropylmethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61150588
2-trimethylsilylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57194966
cyclopropylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61151381

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2-amino-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of (4-bromophenyl)methyl 2-amino-3-(1H-imidazol-5-yl)propanoate (CID 82824643) is (4-bromophenyl)methyl 2-amino-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for (4-bromophenyl)methyl 2-amino-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for (4-bromophenyl)methyl 2-amino-3-(1H-imidazol-5-yl)propanoate is NC(Cc1cnc[nH]1)C(=O)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl 2-amino-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is XYXBBWDLDDNRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c14-10-3-1-9(2-4-10)7-19-13(18)12(15)5-11-6-16-8-17-11/h1-4,6,8,12H,5,7,15H2,(H,16,17).
What are the key properties of (4-bromophenyl)methyl 2-amino-3-(1H-imidazol-5-yl)propanoate?
(4-bromophenyl)methyl 2-amino-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 324.18 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2-amino-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 82824643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).