(3R)-4-(benzylamino)-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]butanoic acid

C18H16F3NO3 — CID 154725206

IUPAC(3R)-4-(benzylamino)-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]butanoic acid
SMILESO=C(O)C[C@@H](Cc1cc(F)c(F)cc1F)C(=O)NCc1ccccc1
InChIInChI=1S/C18H16F3NO3/c19-14-9-16(21)15(20)7-12(14)6-13(8-17(23)24)18(25)22-10-11-4-2-1-3-5-11/h1-5,7,9,13H,6,8,10H2,(H,22,25)(H,23,24)/t13-/m1/s1
InChIKeyBMHXPPZONBMOAD-CYBMUJFWSA-N
MW351.32 g/mol
LogP3.05
Rot. Bonds7

About (3R)-4-(benzylamino)-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]butanoic acid

(3R)-4-(benzylamino)-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]butanoic acid (PubChem CID 154725206) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is (3R)-4-(benzylamino)-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]butanoic acid.

Molecular Properties

Compound Name(3R)-4-(benzylamino)-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]butanoic acid
PubChem CID154725206
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name(3R)-4-(benzylamino)-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]butanoic acid
SMILESO=C(O)C[C@@H](Cc1cc(F)c(F)cc1F)C(=O)NCc1ccccc1
InChIInChI=1S/C18H16F3NO3/c19-14-9-16(21)15(20)7-12(14)6-13(8-17(23)24)18(25)22-10-11-4-2-1-3-5-11/h1-5,7,9,13H,6,8,10H2,(H,22,25)(H,23,24)/t13-/m1/s1
InChIKeyBMHXPPZONBMOAD-CYBMUJFWSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3R)-4-(benzylamino)-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]butanoic 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

(3S)-3-(phenylmethoxyamino)-4-(2,4,5-trifluorophenyl)butanoic acid
CID 92982616
N-benzyl-3,4-difluorobenzamide
CID 1294460
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(2,4,5-trifluorophenyl)acetamide
CID 99780548
N-benzyl-2-(4-chloro-2-fluorophenyl)acetamide
CID 56920126
(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146283
3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 174927990
N-[(3,4-difluorophenyl)methyl]-2-phenylacetamide
CID 110781029
N-benzyl-2-methylpropanamide;methane
CID 160760567
2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid
CID 66639561
N-[(3,4-difluorophenyl)methyl]-3-phenyl-2-sulfanylpropanamide
CID 107025914
(2S)-N-benzyl-2-[(R)-(2-fluorophenyl)methylsulfinyl]propanamide
CID 95599409
ethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
CID 153347348

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(benzylamino)-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]butanoic acid?
The IUPAC name of (3R)-4-(benzylamino)-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]butanoic acid (CID 154725206) is (3R)-4-(benzylamino)-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]butanoic acid.
What is the SMILES notation for (3R)-4-(benzylamino)-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]butanoic acid?
The canonical SMILES for (3R)-4-(benzylamino)-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]butanoic acid is O=C(O)C[C@@H](Cc1cc(F)c(F)cc1F)C(=O)NCc1ccccc1.
What is the InChIKey of (3R)-4-(benzylamino)-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]butanoic acid?
The InChIKey is BMHXPPZONBMOAD-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H16F3NO3/c19-14-9-16(21)15(20)7-12(14)6-13(8-17(23)24)18(25)22-10-11-4-2-1-3-5-11/h1-5,7,9,13H,6,8,10H2,(H,22,25)(H,23,24)/t13-/m1/s1.
What are the key properties of (3R)-4-(benzylamino)-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]butanoic acid?
(3R)-4-(benzylamino)-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]butanoic acid has a molecular weight of 351.32 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(benzylamino)-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]butanoic acid is sourced from PubChem (CID 154725206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).