3-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid

C14H21NO3 — CID 82297847

IUPAC3-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid
SMILESCC(C)(C)Oc1ccc(C(C)(N)CC(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-13(2,3)18-11-7-5-10(6-8-11)14(4,15)9-12(16)17/h5-8H,9,15H2,1-4H3,(H,16,17)
InChIKeyFDGIVIUXVUEZNF-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.51
Rot. Bonds4

About 3-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid

3-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid (PubChem CID 82297847) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid.

Molecular Properties

Compound Name3-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid
PubChem CID82297847
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid
SMILESCC(C)(C)Oc1ccc(C(C)(N)CC(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-13(2,3)18-11-7-5-10(6-8-11)14(4,15)9-12(16)17/h5-8H,9,15H2,1-4H3,(H,16,17)
InChIKeyFDGIVIUXVUEZNF-UHFFFAOYSA-N
XLogP2.51
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-3-(4-butoxyphenyl)butanoic acid
CID 2054301
3-amino-3-(4-methylsulfonylphenyl)butanoic acid
CID 64664945
3-amino-3-(3-ethyl-4-methoxyphenyl)butanoic acid
CID 82291919
methyl 3-amino-3-(4-methoxyphenyl)butanoate
CID 79848680
3-amino-3-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 82292934
3-amino-3-(3-chlorophenyl)butanoic acid
CID 64664943
3-amino-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 66921479
3-amino-3-(2-amino-4-pyridinyl)butanoic acid
CID 55268845
1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol
CID 58750857
3-amino-3-(2-fluoro-4-pyridinyl)butanoic acid
CID 55271549
(3R)-3-amino-3-(2-fluoro-4-pyridinyl)butanoic acid
CID 55270877
3-[4-(difluoromethoxy)phenyl]-3-hydroxybutanoic acid
CID 62395470

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid?
The IUPAC name of 3-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid (CID 82297847) is 3-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid.
What is the SMILES notation for 3-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid?
The canonical SMILES for 3-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid is CC(C)(C)Oc1ccc(C(C)(N)CC(=O)O)cc1.
What is the InChIKey of 3-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid?
The InChIKey is FDGIVIUXVUEZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-13(2,3)18-11-7-5-10(6-8-11)14(4,15)9-12(16)17/h5-8H,9,15H2,1-4H3,(H,16,17).
What are the key properties of 3-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid?
3-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid is sourced from PubChem (CID 82297847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).