2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride

C14H22ClNO3 — CID 118157824

IUPAC2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride
SMILESCC(C)CCOc1ccc(CC(N)C(=O)O)cc1.Cl
InChIInChI=1S/C14H21NO3.ClH/c1-10(2)7-8-18-12-5-3-11(4-6-12)9-13(15)14(16)17;/h3-6,10,13H,7-9,15H2,1-2H3,(H,16,17);1H
InChIKeyQIZMKLJUJYEOEJ-UHFFFAOYSA-N
MW287.79 g/mol
LogP2.49
Rot. Bonds7

About 2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride

2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride (PubChem CID 118157824) has the molecular formula C14H22ClNO3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride
PubChem CID118157824
Molecular FormulaC14H22ClNO3
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC Name2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride
SMILESCC(C)CCOc1ccc(CC(N)C(=O)O)cc1.Cl
InChIInChI=1S/C14H21NO3.ClH/c1-10(2)7-8-18-12-5-3-11(4-6-12)9-13(15)14(16)17;/h3-6,10,13H,7-9,15H2,1-2H3,(H,16,17);1H
InChIKeyQIZMKLJUJYEOEJ-UHFFFAOYSA-N
XLogP2.49
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride
CID 118157791
CID 88967264
CID 88967264
(2R)-2-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]propanoic acid
CID 11499578
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
CID 142948465
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
3-[4-(3-methylbutoxy)phenyl]propanoic acid
CID 167220539
(2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid
CID 144552252
2-amino-3-[4-[(E)-but-2-enoxy]phenyl]propanoic acid
CID 143493409
methyl (2R)-3-methyl-2-[[4-(3-methylbutoxy)phenyl]methyl]butanoate
CID 134353754
(2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid
CID 142661871

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride?
The IUPAC name of 2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride (CID 118157824) is 2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride is CC(C)CCOc1ccc(CC(N)C(=O)O)cc1.Cl.
What is the InChIKey of 2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride?
The InChIKey is QIZMKLJUJYEOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3.ClH/c1-10(2)7-8-18-12-5-3-11(4-6-12)9-13(15)14(16)17;/h3-6,10,13H,7-9,15H2,1-2H3,(H,16,17);1H.
What are the key properties of 2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride?
2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride has a molecular weight of 287.79 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 118157824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).