methyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate

C13H16BrNO4 — CID 123945198

IUPACmethyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate
SMILESCOCC(=O)NC(Cc1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C13H16BrNO4/c1-18-8-12(16)15-11(13(17)19-2)7-9-3-5-10(14)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,15,16)
InChIKeyHUVGMKVJEVATGG-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.30
Rot. Bonds6

About methyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate

methyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate (PubChem CID 123945198) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate
PubChem CID123945198
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Namemethyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate
SMILESCOCC(=O)NC(Cc1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C13H16BrNO4/c1-18-8-12(16)15-11(13(17)19-2)7-9-3-5-10(14)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,15,16)
InChIKeyHUVGMKVJEVATGG-UHFFFAOYSA-N
XLogP1.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(4-bromophenyl)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]propanoate
CID 74075388
methyl 3-[4-(2-hydroxyacetyl)oxyphenyl]-2-[(2-methoxyacetyl)amino]propanoate
CID 16719254
methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate
CID 140629616
methyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate
CID 155817769
methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
CID 2079908
2-[(2-methoxyacetyl)amino]-3-phenylpropanoic acid
CID 16774532
methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate
CID 3256543
methyl (2S)-3-(4-bromophenyl)-2-(oxane-4-carbonylamino)propanoate
CID 138985495
methyl 3-(4-bromophenyl)-2-chloropropanoate
CID 79021438
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 55424458

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate (CID 123945198) is methyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate is COCC(=O)NC(Cc1ccc(Br)cc1)C(=O)OC.
What is the InChIKey of methyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate?
The InChIKey is HUVGMKVJEVATGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-18-8-12(16)15-11(13(17)19-2)7-9-3-5-10(14)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,15,16).
What are the key properties of methyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate?
methyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate has a molecular weight of 330.18 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate is sourced from PubChem (CID 123945198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).