methyl (2S)-2-amino-3-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanoate

C12H12BrF3N2O3 — CID 11523545

IUPACmethyl (2S)-2-amino-3-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(NC(=O)C(F)(F)F)c(Br)c1
InChIInChI=1S/C12H12BrF3N2O3/c1-21-10(19)8(17)5-6-2-3-9(7(13)4-6)18-11(20)12(14,15)16/h2-4,8H,5,17H2,1H3,(H,18,20)/t8-/m0/s1
InChIKeyKOZRRVLSPKDDPI-QMMMGPOBSA-N
MW369.14 g/mol
LogP1.99
Rot. Bonds4

About methyl (2S)-2-amino-3-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanoate

methyl (2S)-2-amino-3-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanoate (PubChem CID 11523545) has the molecular formula C12H12BrF3N2O3 and a molecular weight of 369.14 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanoate
PubChem CID11523545
Molecular FormulaC12H12BrF3N2O3
Molecular Weight369.14 g/mol
Exact Mass368.00
IUPAC Namemethyl (2S)-2-amino-3-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(NC(=O)C(F)(F)F)c(Br)c1
InChIInChI=1S/C12H12BrF3N2O3/c1-21-10(19)8(17)5-6-2-3-9(7(13)4-6)18-11(20)12(14,15)16/h2-4,8H,5,17H2,1H3,(H,18,20)/t8-/m0/s1
InChIKeyKOZRRVLSPKDDPI-QMMMGPOBSA-N
XLogP1.99
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.14
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-amino-3-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]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 (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
CID 86137905
methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride
CID 68768672
methyl (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoate;hydrochloride
CID 11545546
methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate
CID 95931969
methyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 171238216
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
(2R)-2-amino-N-(2,4-dibromophenyl)-3-(4-hydroxyphenyl)propanamide
CID 104904807
methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate
CID 171238427
methyl 2-amino-3-(4-fluoro-3-hydroxyphenyl)propanoate
CID 77391788
methyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate
CID 134210491
methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 171237983

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanoate (CID 11523545) is methyl (2S)-2-amino-3-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(NC(=O)C(F)(F)F)c(Br)c1.
What is the InChIKey of methyl (2S)-2-amino-3-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanoate?
The InChIKey is KOZRRVLSPKDDPI-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12BrF3N2O3/c1-21-10(19)8(17)5-6-2-3-9(7(13)4-6)18-11(20)12(14,15)16/h2-4,8H,5,17H2,1H3,(H,18,20)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanoate?
methyl (2S)-2-amino-3-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanoate has a molecular weight of 369.14 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanoate is sourced from PubChem (CID 11523545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).