methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)propanoate

C17H20BrN3O4 — CID 53305748

IUPACmethyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)N(Cc1ccc(OC)cc1)C(=O)CBr
InChIInChI=1S/C17H20BrN3O4/c1-24-14-5-3-12(4-6-14)10-21(16(22)8-18)15(17(23)25-2)7-13-9-19-11-20-13/h3-6,9,11,15H,7-8,10H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyOVFPVCGVAXBVPT-HNNXBMFYSA-N
MW410.27 g/mol
LogP1.93
Rot. Bonds8

About methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)propanoate

methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 53305748) has the molecular formula C17H20BrN3O4 and a molecular weight of 410.27 g/mol. Its IUPAC name is methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID53305748
Molecular FormulaC17H20BrN3O4
Molecular Weight410.27 g/mol
Exact Mass409.06
IUPAC Namemethyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)N(Cc1ccc(OC)cc1)C(=O)CBr
InChIInChI=1S/C17H20BrN3O4/c1-24-14-5-3-12(4-6-14)10-21(16(22)8-18)15(17(23)25-2)7-13-9-19-11-20-13/h3-6,9,11,15H,7-8,10H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyOVFPVCGVAXBVPT-HNNXBMFYSA-N
XLogP1.93
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate
CID 53305745
methyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(3-methylbut-2-enoyl)amino]propanoate
CID 91341823
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936
methyl (2S)-2-[(2-bromoacetyl)-[(4-fluorophenyl)methyl]amino]-3-(1H-indol-3-yl)propanoate
CID 53306241
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
2-[[2-[[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-(naphthalen-2-ylmethyl)amino]acetic acid
CID 67411077
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 697445
5-[2-(4-methoxyphenyl)ethyl]-1H-imidazole
CID 91318795
methyl 2-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 146465631
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 130225450
benzyl N-[1-[[2-(2,2-diphenylethylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(4-phenylmethoxyphenyl)methyl]carbamate
CID 67614823

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)propanoate (CID 53305748) is methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)propanoate is COC(=O)[C@H](Cc1cnc[nH]1)N(Cc1ccc(OC)cc1)C(=O)CBr.
What is the InChIKey of methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is OVFPVCGVAXBVPT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20BrN3O4/c1-24-14-5-3-12(4-6-14)10-21(16(22)8-18)15(17(23)25-2)7-13-9-19-11-20-13/h3-6,9,11,15H,7-8,10H2,1-2H3,(H,19,20)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 410.27 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 53305748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).