2-amino-3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]propanoic acid

C14H21NO3 — CID 117115182

IUPAC2-amino-3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]propanoic acid
SMILESCOCC(C)(C)c1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-14(2,9-18-3)11-6-4-10(5-7-11)8-12(15)13(16)17/h4-7,12H,8-9,15H2,1-3H3,(H,16,17)
InChIKeyHFIWOGMXTVXHFW-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.57
Rot. Bonds6

About 2-amino-3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]propanoic acid

2-amino-3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]propanoic acid (PubChem CID 117115182) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-amino-3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]propanoic acid
PubChem CID117115182
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-amino-3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]propanoic acid
SMILESCOCC(C)(C)c1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-14(2,9-18-3)11-6-4-10(5-7-11)8-12(15)13(16)17/h4-7,12H,8-9,15H2,1-3H3,(H,16,17)
InChIKeyHFIWOGMXTVXHFW-UHFFFAOYSA-N
XLogP1.57
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]propan-2-ol
CID 117114478
2-amino-3-(4-hydroxyphenyl)propanoic acid;methoxymethanol
CID 70443356
(2S)-2-amino-3-[4-(1-amino-1-sulfinooxyethyl)phenyl]propanoic acid
CID 174575948
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
(3R)-3-amino-4-(4-tert-butylphenyl)butan-2-one;ethane
CID 143606958
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836
(3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one
CID 163727286
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]propanoic acid (CID 117115182) is 2-amino-3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]propanoic acid is COCC(C)(C)c1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]propanoic acid?
The InChIKey is HFIWOGMXTVXHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,9-18-3)11-6-4-10(5-7-11)8-12(15)13(16)17/h4-7,12H,8-9,15H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]propanoic acid?
2-amino-3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 117115182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).