(3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid

C15H22FNO2 — CID 53241288

IUPAC(3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid
SMILESC[C@H](CCc1cccc(F)c1)C[C@H](CN)CC(=O)O
InChIInChI=1S/C15H22FNO2/c1-11(7-13(10-17)9-15(18)19)5-6-12-3-2-4-14(16)8-12/h2-4,8,11,13H,5-7,9-10,17H2,1H3,(H,18,19)/t11-,13+/m1/s1
InChIKeyNIOLEXIXWFZQHF-YPMHNXCESA-N
MW267.34 g/mol
LogP2.83
Rot. Bonds8

About (3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid

(3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid (PubChem CID 53241288) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is (3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid.

Molecular Properties

Compound Name(3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid
PubChem CID53241288
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Name(3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid
SMILESC[C@H](CCc1cccc(F)c1)C[C@H](CN)CC(=O)O
InChIInChI=1S/C15H22FNO2/c1-11(7-13(10-17)9-15(18)19)5-6-12-3-2-4-14(16)8-12/h2-4,8,11,13H,5-7,9-10,17H2,1H3,(H,18,19)/t11-,13+/m1/s1
InChIKeyNIOLEXIXWFZQHF-YPMHNXCESA-N
XLogP2.83
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,5R)-3-(aminomethyl)-7-(3-methoxyphenyl)-5-methylheptanoic acid
CID 53241285
(3S)-3-(aminomethyl)-6-(3-fluorophenoxy)-5-methylhexanoic acid
CID 68520307
(3S)-3-(aminomethyl)-5-methyl-6-phenylhexanoic acid
CID 70083704
N-(1-amino-4-methylpentan-2-yl)-4-(3-fluorophenyl)-2-methylbutanamide;hydrochloride
CID 119585743
2-amino-6-(3-fluorophenyl)-2,4-dimethylhexanoic acid
CID 151774149
2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid
CID 99784116
3-amino-8-(3-chlorophenyl)-4,6-dimethyloctanoic acid
CID 69269442
(2R)-4-(3-fluorophenyl)butan-2-amine
CID 22831507
(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
CID 57024808
3-[(3-fluorophenyl)methylsulfinyl]butanoic acid
CID 66114827
(3S,5S)-3-(aminomethyl)-5-methyl-7-[3-(trifluoromethyl)phenoxy]heptanoic acid
CID 53240994
3-[(3-fluorophenyl)methyl]-4-(methylamino)butanoic acid
CID 155217766

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid?
The IUPAC name of (3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid (CID 53241288) is (3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid.
What is the SMILES notation for (3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid?
The canonical SMILES for (3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid is C[C@H](CCc1cccc(F)c1)C[C@H](CN)CC(=O)O.
What is the InChIKey of (3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid?
The InChIKey is NIOLEXIXWFZQHF-YPMHNXCESA-N. The full InChI is InChI=1S/C15H22FNO2/c1-11(7-13(10-17)9-15(18)19)5-6-12-3-2-4-14(16)8-12/h2-4,8,11,13H,5-7,9-10,17H2,1H3,(H,18,19)/t11-,13+/m1/s1.
What are the key properties of (3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid?
(3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid has a molecular weight of 267.34 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid is sourced from PubChem (CID 53241288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).