4-amino-4-[2-(2-methoxypropan-2-yl)phenyl]butanoic acid

C14H21NO3 — CID 117115917

IUPAC4-amino-4-[2-(2-methoxypropan-2-yl)phenyl]butanoic acid
SMILESCOC(C)(C)c1ccccc1C(N)CCC(=O)O
InChIInChI=1S/C14H21NO3/c1-14(2,18-3)11-7-5-4-6-10(11)12(15)8-9-13(16)17/h4-7,12H,8-9,15H2,1-3H3,(H,16,17)
InChIKeyNXXAHEADFQPWDK-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.43
Rot. Bonds6

About 4-amino-4-[2-(2-methoxypropan-2-yl)phenyl]butanoic acid

4-amino-4-[2-(2-methoxypropan-2-yl)phenyl]butanoic acid (PubChem CID 117115917) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-amino-4-[2-(2-methoxypropan-2-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[2-(2-methoxypropan-2-yl)phenyl]butanoic acid
PubChem CID117115917
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-amino-4-[2-(2-methoxypropan-2-yl)phenyl]butanoic acid
SMILESCOC(C)(C)c1ccccc1C(N)CCC(=O)O
InChIInChI=1S/C14H21NO3/c1-14(2,18-3)11-7-5-4-6-10(11)12(15)8-9-13(16)17/h4-7,12H,8-9,15H2,1-3H3,(H,16,17)
InChIKeyNXXAHEADFQPWDK-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(2-aminophenyl)butanoic acid
CID 55297082
2-[2-(2-methoxypropan-2-yl)phenyl]acetic acid
CID 117111517
4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
CID 117443816
methyl (4S)-4-amino-4-naphthalen-1-ylbutanoate
CID 7145124
4-amino-4-[2-(difluoromethoxy)phenyl]butanoic acid
CID 117364212
4-amino-4-[2-[1-(methoxymethyl)cyclopropyl]phenyl]butanoic acid
CID 117115970
4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112511871
4-amino-4-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)butanoic acid
CID 117451566
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
4-(2-methoxyphenyl)-4-(methylamino)butanoic acid
CID 112517908
4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117451567
3-amino-3-(2-tert-butylphenyl)propan-1-ol
CID 84779858

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[2-(2-methoxypropan-2-yl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[2-(2-methoxypropan-2-yl)phenyl]butanoic acid (CID 117115917) is 4-amino-4-[2-(2-methoxypropan-2-yl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[2-(2-methoxypropan-2-yl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[2-(2-methoxypropan-2-yl)phenyl]butanoic acid is COC(C)(C)c1ccccc1C(N)CCC(=O)O.
What is the InChIKey of 4-amino-4-[2-(2-methoxypropan-2-yl)phenyl]butanoic acid?
The InChIKey is NXXAHEADFQPWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,18-3)11-7-5-4-6-10(11)12(15)8-9-13(16)17/h4-7,12H,8-9,15H2,1-3H3,(H,16,17).
What are the key properties of 4-amino-4-[2-(2-methoxypropan-2-yl)phenyl]butanoic acid?
4-amino-4-[2-(2-methoxypropan-2-yl)phenyl]butanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[2-(2-methoxypropan-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 117115917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).