(2S,3S)-2-[(3-bromo-5-fluorophenyl)methylamino]-3-methylpentanoic acid

C13H17BrFNO2 — CID 122072906

IUPAC(2S,3S)-2-[(3-bromo-5-fluorophenyl)methylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCc1cc(F)cc(Br)c1)C(=O)O
InChIInChI=1S/C13H17BrFNO2/c1-3-8(2)12(13(17)18)16-7-9-4-10(14)6-11(15)5-9/h4-6,8,12,16H,3,7H2,1-2H3,(H,17,18)/t8-,12-/m0/s1
InChIKeyITKIQDJSGGAJES-UFBFGSQYSA-N
MW318.19 g/mol
LogP3.18
Rot. Bonds6

About (2S,3S)-2-[(3-bromo-5-fluorophenyl)methylamino]-3-methylpentanoic acid

(2S,3S)-2-[(3-bromo-5-fluorophenyl)methylamino]-3-methylpentanoic acid (PubChem CID 122072906) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is (2S,3S)-2-[(3-bromo-5-fluorophenyl)methylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(3-bromo-5-fluorophenyl)methylamino]-3-methylpentanoic acid
PubChem CID122072906
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Name(2S,3S)-2-[(3-bromo-5-fluorophenyl)methylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCc1cc(F)cc(Br)c1)C(=O)O
InChIInChI=1S/C13H17BrFNO2/c1-3-8(2)12(13(17)18)16-7-9-4-10(14)6-11(15)5-9/h4-6,8,12,16H,3,7H2,1-2H3,(H,17,18)/t8-,12-/m0/s1
InChIKeyITKIQDJSGGAJES-UFBFGSQYSA-N
XLogP3.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,3S)-2-[(3-bromo-5-fluorophenyl)methylamino]-3-methylpentanoic 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

2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid
CID 5005575
(2S,3S)-2-[(3-bromo-4-fluorophenyl)methylamino]-3-methylpentanoic acid
CID 120510431
(2S,3S)-2-[[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122100152
2-[(3-bromo-5-fluorophenyl)methylamino]butan-1-ol
CID 79710759
(2S)-2-amino-N-[(3-bromo-5-fluorophenyl)methyl]propanamide;hydrochloride
CID 119300582
(3S)-3-[(3-bromo-5-fluorophenyl)methylamino]-N,N-dimethylbutanamide
CID 97230430
N-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-amine
CID 79708710
1-(3-bromo-5-fluorophenyl)-N,2-dimethylpentan-3-amine
CID 79702857
2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid
CID 114022455
2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid
CID 14259258
N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 79710852
N-[(3-bromo-5-fluorophenyl)methyl]-1-phenylpropan-2-amine
CID 79710487

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3-bromo-5-fluorophenyl)methylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(3-bromo-5-fluorophenyl)methylamino]-3-methylpentanoic acid (CID 122072906) is (2S,3S)-2-[(3-bromo-5-fluorophenyl)methylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(3-bromo-5-fluorophenyl)methylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(3-bromo-5-fluorophenyl)methylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCc1cc(F)cc(Br)c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(3-bromo-5-fluorophenyl)methylamino]-3-methylpentanoic acid?
The InChIKey is ITKIQDJSGGAJES-UFBFGSQYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-3-8(2)12(13(17)18)16-7-9-4-10(14)6-11(15)5-9/h4-6,8,12,16H,3,7H2,1-2H3,(H,17,18)/t8-,12-/m0/s1.
What are the key properties of (2S,3S)-2-[(3-bromo-5-fluorophenyl)methylamino]-3-methylpentanoic acid?
(2S,3S)-2-[(3-bromo-5-fluorophenyl)methylamino]-3-methylpentanoic acid has a molecular weight of 318.19 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3-bromo-5-fluorophenyl)methylamino]-3-methylpentanoic acid is sourced from PubChem (CID 122072906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).