methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate

C14H18BrNO4 — CID 53305745

IUPACmethyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CBr
InChIInChI=1S/C14H18BrNO4/c1-10(14(18)20-3)16(13(17)8-15)9-11-4-6-12(19-2)7-5-11/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyBXMHTRMADLPCMQ-JTQLQIEISA-N
MW344.21 g/mol
LogP1.98
Rot. Bonds6

About methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate

methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate (PubChem CID 53305745) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate
PubChem CID53305745
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Namemethyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CBr
InChIInChI=1S/C14H18BrNO4/c1-10(14(18)20-3)16(13(17)8-15)9-11-4-6-12(19-2)7-5-11/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyBXMHTRMADLPCMQ-JTQLQIEISA-N
XLogP1.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]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

2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936
methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 53305748
3-[(4-aminophenyl)methyl-(1-methoxy-1-oxopropan-2-yl)amino]-3-oxopropanoic acid
CID 70484235
N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100529470
(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-propanoylamino]propanamide
CID 100624094
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 133213482
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100620913
2-[[2-(4-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132654013
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880
2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132664530
2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 133213388
2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132678670

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate (CID 53305745) is methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate is COC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CBr.
What is the InChIKey of methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate?
The InChIKey is BXMHTRMADLPCMQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-10(14(18)20-3)16(13(17)8-15)9-11-4-6-12(19-2)7-5-11/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate?
methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate has a molecular weight of 344.21 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate is sourced from PubChem (CID 53305745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).