methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate

C13H14BrF3N2O3 — CID 166849501

IUPACmethyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CN)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C13H14BrF3N2O3/c1-22-12(21)5-10(19-11(20)6-18)7-2-8(13(15,16)17)4-9(14)3-7/h2-4,10H,5-6,18H2,1H3,(H,19,20)/t10-/m0/s1
InChIKeyRDTFJPXEQHKTFU-JTQLQIEISA-N
MW383.16 g/mol
LogP2.15
Rot. Bonds5

About methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate

methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate (PubChem CID 166849501) has the molecular formula C13H14BrF3N2O3 and a molecular weight of 383.16 g/mol. Its IUPAC name is methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
PubChem CID166849501
Molecular FormulaC13H14BrF3N2O3
Molecular Weight383.16 g/mol
Exact Mass382.01
IUPAC Namemethyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CN)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C13H14BrF3N2O3/c1-22-12(21)5-10(19-11(20)6-18)7-2-8(13(15,16)17)4-9(14)3-7/h2-4,10H,5-6,18H2,1H3,(H,19,20)/t10-/m0/s1
InChIKeyRDTFJPXEQHKTFU-JTQLQIEISA-N
XLogP2.15
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.16
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)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 (3S)-3-[(2-aminoacetyl)amino]-3-[3-methoxy-5-(trifluoromethyl)phenyl]propanoate
CID 166849504
methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242048
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate
CID 157046783
ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 130177157
methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 18518052
methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171245726
methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171226749
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate
CID 166849593
methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 120705825
methyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate
CID 65489041
methyl 3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 115351334
methyl (3S)-3-amino-3-(3,5-dibromophenyl)propanoate;hydrochloride
CID 171244280

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate (CID 166849501) is methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate is COC(=O)C[C@H](NC(=O)CN)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate?
The InChIKey is RDTFJPXEQHKTFU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14BrF3N2O3/c1-22-12(21)5-10(19-11(20)6-18)7-2-8(13(15,16)17)4-9(14)3-7/h2-4,10H,5-6,18H2,1H3,(H,19,20)/t10-/m0/s1.
What are the key properties of methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate?
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate has a molecular weight of 383.16 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 166849501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).