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

C12H14BrFN2O3 — CID 166849275

IUPACmethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-2-fluorophenyl)propanoate
SMILESCOC(=O)C[C@H](NC(=O)CN)c1cc(Br)ccc1F
InChIInChI=1S/C12H14BrFN2O3/c1-19-12(18)5-10(16-11(17)6-15)8-4-7(13)2-3-9(8)14/h2-4,10H,5-6,15H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyKPNFBSGDFALIIC-JTQLQIEISA-N
MW333.16 g/mol
LogP1.27
Rot. Bonds5

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

methyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-2-fluorophenyl)propanoate (PubChem CID 166849275) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is methyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-2-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-2-fluorophenyl)propanoate
PubChem CID166849275
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC Namemethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-2-fluorophenyl)propanoate
SMILESCOC(=O)C[C@H](NC(=O)CN)c1cc(Br)ccc1F
InChIInChI=1S/C12H14BrFN2O3/c1-19-12(18)5-10(16-11(17)6-15)8-4-7(13)2-3-9(8)14/h2-4,10H,5-6,15H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyKPNFBSGDFALIIC-JTQLQIEISA-N
XLogP1.27
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-2-fluorophenyl)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-2-fluorophenyl)propanoate?
The IUPAC name of methyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-2-fluorophenyl)propanoate (CID 166849275) is methyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-2-fluorophenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-2-fluorophenyl)propanoate?
The canonical SMILES for methyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-2-fluorophenyl)propanoate is COC(=O)C[C@H](NC(=O)CN)c1cc(Br)ccc1F.
What is the InChIKey of methyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-2-fluorophenyl)propanoate?
The InChIKey is KPNFBSGDFALIIC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c1-19-12(18)5-10(16-11(17)6-15)8-4-7(13)2-3-9(8)14/h2-4,10H,5-6,15H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of methyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-2-fluorophenyl)propanoate?
methyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-2-fluorophenyl)propanoate has a molecular weight of 333.16 g/mol, XLogP of 1.27, 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-(5-bromo-2-fluorophenyl)propanoate is sourced from PubChem (CID 166849275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).