3-(methylamino)-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid

C14H21NO3 — CID 112518832

IUPAC3-(methylamino)-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
SMILESCNC(CC(=O)O)c1ccc(OC(C)C)c(C)c1
InChIInChI=1S/C14H21NO3/c1-9(2)18-13-6-5-11(7-10(13)3)12(15-4)8-14(16)17/h5-7,9,12,15H,8H2,1-4H3,(H,16,17)
InChIKeyGCLGCFSNCYFBMX-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.52
Rot. Bonds6

About 3-(methylamino)-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid

3-(methylamino)-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid (PubChem CID 112518832) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(methylamino)-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(methylamino)-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
PubChem CID112518832
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-(methylamino)-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
SMILESCNC(CC(=O)O)c1ccc(OC(C)C)c(C)c1
InChIInChI=1S/C14H21NO3/c1-9(2)18-13-6-5-11(7-10(13)3)12(15-4)8-14(16)17/h5-7,9,12,15H,8H2,1-4H3,(H,16,17)
InChIKeyGCLGCFSNCYFBMX-UHFFFAOYSA-N
XLogP2.52
TPSA58.56 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 ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid
CID 65236773
3-(3-methyl-4-propan-2-yloxyphenyl)pentanoic acid
CID 112516192
2-(methylamino)-2-(3-methyl-4-propan-2-yloxyphenyl)acetic acid
CID 82476689
3-cyclopropyl-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 112512772
3-(4-methoxy-3-propan-2-ylphenyl)-3-(methylamino)propanoic acid
CID 112518828
2-[1-(3-methyl-4-propan-2-yloxyphenyl)ethoxy]acetic acid
CID 112514675
3-(3,4-difluorophenyl)-3-(methylamino)propanoic acid
CID 65236492
2-(3-methyl-4-propan-2-yloxyphenyl)propan-1-ol
CID 117297903
(3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103667597
3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 82051538
(3R)-3-(4-bromo-2-methylphenoxy)butanoic acid
CID 103548018
2-methyl-4-pentan-3-yl-1-propan-2-yloxybenzene
CID 134400936

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of 3-(methylamino)-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid (CID 112518832) is 3-(methylamino)-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for 3-(methylamino)-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for 3-(methylamino)-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid is CNC(CC(=O)O)c1ccc(OC(C)C)c(C)c1.
What is the InChIKey of 3-(methylamino)-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is GCLGCFSNCYFBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(2)18-13-6-5-11(7-10(13)3)12(15-4)8-14(16)17/h5-7,9,12,15H,8H2,1-4H3,(H,16,17).
What are the key properties of 3-(methylamino)-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid?
3-(methylamino)-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 112518832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).