3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H17BrF3NO4 — CID 170880874

IUPAC3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc(Br)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C15H17BrF3NO4/c1-14(2,3)24-13(23)20-11(12(21)22)6-8-4-9(15(17,18)19)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3,(H,20,23)(H,21,22)
InChIKeySBEIBRZFWYXBKV-UHFFFAOYSA-N
MW412.20 g/mol
LogP3.99
Rot. Bonds4

About 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170880874) has the molecular formula C15H17BrF3NO4 and a molecular weight of 412.20 g/mol. Its IUPAC name is 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170880874
Molecular FormulaC15H17BrF3NO4
Molecular Weight412.20 g/mol
Exact Mass411.03
IUPAC Name3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc(Br)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C15H17BrF3NO4/c1-14(2,3)24-13(23)20-11(12(21)22)6-8-4-9(15(17,18)19)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3,(H,20,23)(H,21,22)
InChIKeySBEIBRZFWYXBKV-UHFFFAOYSA-N
XLogP3.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.20
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid 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

3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142299753
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid
CID 67145220
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 154815308
3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880374
(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68590716
3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882375
(2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 3008357
(2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178056781
3-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66479389
methyl (2S)-3-[3-bromo-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156678912
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 91623690
3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881315

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170880874) is 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1cc(Br)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is SBEIBRZFWYXBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3NO4/c1-14(2,3)24-13(23)20-11(12(21)22)6-8-4-9(15(17,18)19)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 412.20 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170880874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).