(3S)-3-(aminomethyl)-5-methyl-6-phenylhexanoic acid

C14H21NO2 — CID 70083704

IUPAC(3S)-3-(aminomethyl)-5-methyl-6-phenylhexanoic acid
SMILESCC(Cc1ccccc1)C[C@H](CN)CC(=O)O
InChIInChI=1S/C14H21NO2/c1-11(7-12-5-3-2-4-6-12)8-13(10-15)9-14(16)17/h2-6,11,13H,7-10,15H2,1H3,(H,16,17)/t11?,13-/m0/s1
InChIKeyJBBFMHZVKGOWPT-YUZLPWPTSA-N
MW235.33 g/mol
LogP2.30
Rot. Bonds7

About (3S)-3-(aminomethyl)-5-methyl-6-phenylhexanoic acid

(3S)-3-(aminomethyl)-5-methyl-6-phenylhexanoic acid (PubChem CID 70083704) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-5-methyl-6-phenylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-5-methyl-6-phenylhexanoic acid
PubChem CID70083704
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(3S)-3-(aminomethyl)-5-methyl-6-phenylhexanoic acid
SMILESCC(Cc1ccccc1)C[C@H](CN)CC(=O)O
InChIInChI=1S/C14H21NO2/c1-11(7-12-5-3-2-4-6-12)8-13(10-15)9-14(16)17/h2-6,11,13H,7-10,15H2,1H3,(H,16,17)/t11?,13-/m0/s1
InChIKeyJBBFMHZVKGOWPT-YUZLPWPTSA-N
XLogP2.30
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,5S)-3-(aminomethyl)-6-(4-chlorophenyl)-5-methylhexanoic acid
CID 53241093
(3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid
CID 53241288
2-methyl-3-phenylpropan-1-amine
CID 12672558
3-benzylpentanoic acid
CID 57185920
4-methyl-2,5-diphenylpentanoic acid
CID 82160563
3-(aminomethyl)-5-phenylheptanoic acid
CID 139821073
ethane;2-methyl-3-phenylpropan-1-amine
CID 90796605
(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
CID 57024808
diethyl 2-(2-methyl-3-phenylpropyl)propanedioate
CID 174407288
amino 2-benzyl-4-methyl-5-phenylpentanoate
CID 175118949
(4S)-4-methyl-5-phenylpentanoic acid
CID 6995676
tris(2-aminoacetic acid);1-phenylpropan-2-amine
CID 66730614

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-5-methyl-6-phenylhexanoic acid?
The IUPAC name of (3S)-3-(aminomethyl)-5-methyl-6-phenylhexanoic acid (CID 70083704) is (3S)-3-(aminomethyl)-5-methyl-6-phenylhexanoic acid.
What is the SMILES notation for (3S)-3-(aminomethyl)-5-methyl-6-phenylhexanoic acid?
The canonical SMILES for (3S)-3-(aminomethyl)-5-methyl-6-phenylhexanoic acid is CC(Cc1ccccc1)C[C@H](CN)CC(=O)O.
What is the InChIKey of (3S)-3-(aminomethyl)-5-methyl-6-phenylhexanoic acid?
The InChIKey is JBBFMHZVKGOWPT-YUZLPWPTSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11(7-12-5-3-2-4-6-12)8-13(10-15)9-14(16)17/h2-6,11,13H,7-10,15H2,1H3,(H,16,17)/t11?,13-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-5-methyl-6-phenylhexanoic acid?
(3S)-3-(aminomethyl)-5-methyl-6-phenylhexanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-5-methyl-6-phenylhexanoic acid is sourced from PubChem (CID 70083704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).