2-amino-3-(3-methylphenyl)hexanoic acid

C13H19NO2 — CID 69403442

IUPAC2-amino-3-(3-methylphenyl)hexanoic acid
SMILESCCCC(c1cccc(C)c1)C(N)C(=O)O
InChIInChI=1S/C13H19NO2/c1-3-5-11(12(14)13(15)16)10-7-4-6-9(2)8-10/h4,6-8,11-12H,3,5,14H2,1-2H3,(H,15,16)
InChIKeyZWHICQNVEWBZEB-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.29
Rot. Bonds5

About 2-amino-3-(3-methylphenyl)hexanoic acid

2-amino-3-(3-methylphenyl)hexanoic acid (PubChem CID 69403442) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-amino-3-(3-methylphenyl)hexanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-methylphenyl)hexanoic acid
PubChem CID69403442
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-amino-3-(3-methylphenyl)hexanoic acid
SMILESCCCC(c1cccc(C)c1)C(N)C(=O)O
InChIInChI=1S/C13H19NO2/c1-3-5-11(12(14)13(15)16)10-7-4-6-9(2)8-10/h4,6-8,11-12H,3,5,14H2,1-2H3,(H,15,16)
InChIKeyZWHICQNVEWBZEB-UHFFFAOYSA-N
XLogP2.29
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (2R)-2-amino-2-(3-methylphenyl)acetate
CID 93311210
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
4-amino-3-(3-methylphenyl)hexan-1-ol
CID 66091951
2-amino-2-(3-methylphenyl)acetic acid;hydrochloride
CID 24730259
ethyl 2-chloro-2-(3-methylphenyl)acetate
CID 22600133
ethane;1-(3-methylphenyl)butan-1-ol
CID 143891671
2-(3-methylphenyl)heptane-1,3-diamine
CID 20848406
(2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid
CID 176716064
ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate
CID 23236665
1-(1-chloropentan-2-yl)-3-methylbenzene
CID 79417033
ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81361138
4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid
CID 79436746

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-methylphenyl)hexanoic acid?
The IUPAC name of 2-amino-3-(3-methylphenyl)hexanoic acid (CID 69403442) is 2-amino-3-(3-methylphenyl)hexanoic acid.
What is the SMILES notation for 2-amino-3-(3-methylphenyl)hexanoic acid?
The canonical SMILES for 2-amino-3-(3-methylphenyl)hexanoic acid is CCCC(c1cccc(C)c1)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-(3-methylphenyl)hexanoic acid?
The InChIKey is ZWHICQNVEWBZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-5-11(12(14)13(15)16)10-7-4-6-9(2)8-10/h4,6-8,11-12H,3,5,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-3-(3-methylphenyl)hexanoic acid?
2-amino-3-(3-methylphenyl)hexanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-methylphenyl)hexanoic acid is sourced from PubChem (CID 69403442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).