(3S,5S)-3-(aminomethyl)-7-(4-fluorophenoxy)-5-methylheptanoic acid

C15H22FNO3 — CID 53240991

IUPAC(3S,5S)-3-(aminomethyl)-7-(4-fluorophenoxy)-5-methylheptanoic acid
SMILESC[C@H](CCOc1ccc(F)cc1)C[C@H](CN)CC(=O)O
InChIInChI=1S/C15H22FNO3/c1-11(8-12(10-17)9-15(18)19)6-7-20-14-4-2-13(16)3-5-14/h2-5,11-12H,6-10,17H2,1H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyYJDWLYFZXSNACU-NEPJUHHUSA-N
MW283.34 g/mol
LogP2.67
Rot. Bonds9

About (3S,5S)-3-(aminomethyl)-7-(4-fluorophenoxy)-5-methylheptanoic acid

(3S,5S)-3-(aminomethyl)-7-(4-fluorophenoxy)-5-methylheptanoic acid (PubChem CID 53240991) has the molecular formula C15H22FNO3 and a molecular weight of 283.34 g/mol. Its IUPAC name is (3S,5S)-3-(aminomethyl)-7-(4-fluorophenoxy)-5-methylheptanoic acid.

Molecular Properties

Compound Name(3S,5S)-3-(aminomethyl)-7-(4-fluorophenoxy)-5-methylheptanoic acid
PubChem CID53240991
Molecular FormulaC15H22FNO3
Molecular Weight283.34 g/mol
Exact Mass283.16
IUPAC Name(3S,5S)-3-(aminomethyl)-7-(4-fluorophenoxy)-5-methylheptanoic acid
SMILESC[C@H](CCOc1ccc(F)cc1)C[C@H](CN)CC(=O)O
InChIInChI=1S/C15H22FNO3/c1-11(8-12(10-17)9-15(18)19)6-7-20-14-4-2-13(16)3-5-14/h2-5,11-12H,6-10,17H2,1H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyYJDWLYFZXSNACU-NEPJUHHUSA-N
XLogP2.67
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,5S)-3-(aminomethyl)-7-(4-fluorophenoxy)-5-methylheptanoic 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-(aminomethyl)-7-(4-chlorophenoxy)-5-methylheptanoic acid
CID 57244851
(3S)-3-(aminomethyl)-5-methyl-7-(4-nitrophenoxy)heptanoic acid
CID 57080171
(3S,5S)-3-(aminomethyl)-5-methyl-7-[3-(trifluoromethyl)phenoxy]heptanoic acid
CID 53240994
(3S)-3-(aminomethyl)-6-(3-fluorophenoxy)-5-methylhexanoic acid
CID 68520307
(3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid
CID 53241288
(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
CID 57024808
3-[(4-fluorophenoxy)methyl]-4-methylpentanoic acid
CID 112508529
3-(aminomethyl)-4-phenoxybutanoic acid
CID 10104520
(2S,4S)-2-ethyl-4-methyl-6-(4-nitrophenoxy)hexan-1-amine
CID 151939867
N-(3-amino-2-methylpropyl)-3-(4-fluorophenoxy)propanamide
CID 119995301
2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 43353252
(2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 61137913

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(aminomethyl)-7-(4-fluorophenoxy)-5-methylheptanoic acid?
The IUPAC name of (3S,5S)-3-(aminomethyl)-7-(4-fluorophenoxy)-5-methylheptanoic acid (CID 53240991) is (3S,5S)-3-(aminomethyl)-7-(4-fluorophenoxy)-5-methylheptanoic acid.
What is the SMILES notation for (3S,5S)-3-(aminomethyl)-7-(4-fluorophenoxy)-5-methylheptanoic acid?
The canonical SMILES for (3S,5S)-3-(aminomethyl)-7-(4-fluorophenoxy)-5-methylheptanoic acid is C[C@H](CCOc1ccc(F)cc1)C[C@H](CN)CC(=O)O.
What is the InChIKey of (3S,5S)-3-(aminomethyl)-7-(4-fluorophenoxy)-5-methylheptanoic acid?
The InChIKey is YJDWLYFZXSNACU-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H22FNO3/c1-11(8-12(10-17)9-15(18)19)6-7-20-14-4-2-13(16)3-5-14/h2-5,11-12H,6-10,17H2,1H3,(H,18,19)/t11-,12+/m1/s1.
What are the key properties of (3S,5S)-3-(aminomethyl)-7-(4-fluorophenoxy)-5-methylheptanoic acid?
(3S,5S)-3-(aminomethyl)-7-(4-fluorophenoxy)-5-methylheptanoic acid has a molecular weight of 283.34 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(aminomethyl)-7-(4-fluorophenoxy)-5-methylheptanoic acid is sourced from PubChem (CID 53240991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).