3-[methyl(propan-2-yl)amino]-3-phenylpropanoic acid

C13H19NO2 — CID 63068759

IUPAC3-[methyl(propan-2-yl)amino]-3-phenylpropanoic acid
SMILESCC(C)N(C)C(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO2/c1-10(2)14(3)12(9-13(15)16)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,16)
InChIKeyCWIMISMFQJXXTL-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.54
Rot. Bonds5

About 3-[methyl(propan-2-yl)amino]-3-phenylpropanoic acid

3-[methyl(propan-2-yl)amino]-3-phenylpropanoic acid (PubChem CID 63068759) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-[methyl(propan-2-yl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[methyl(propan-2-yl)amino]-3-phenylpropanoic acid
PubChem CID63068759
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-[methyl(propan-2-yl)amino]-3-phenylpropanoic acid
SMILESCC(C)N(C)C(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO2/c1-10(2)14(3)12(9-13(15)16)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,16)
InChIKeyCWIMISMFQJXXTL-UHFFFAOYSA-N
XLogP2.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid
CID 140629610
3-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropanoic acid
CID 63068841
3-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropanoic acid
CID 79859062
(3R)-3-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
CID 7375300
3-[ethyl(2-methylpropyl)amino]-3-phenylpropanoic acid
CID 63067218
N-methyl-1,3-diphenyl-N-propan-2-ylpropan-1-amine
CID 18790245
4-methyl-3-phenylpentanoic acid
CID 3249521
3-[methyl(2-pyridin-2-ylethyl)amino]-3-phenylpropanoic acid
CID 63069614
3-methyl-4-oxo-5,5-diphenylpentanoic acid
CID 107292902
3-ethyl-4-phenylpentanoic acid
CID 57075927
3-[ethyl(2-ethylbutyl)amino]-3-phenylpropanoic acid
CID 63074344
3-[ethyl(1-phenylbutyl)amino]butanoic acid
CID 65061148

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(propan-2-yl)amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[methyl(propan-2-yl)amino]-3-phenylpropanoic acid (CID 63068759) is 3-[methyl(propan-2-yl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[methyl(propan-2-yl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[methyl(propan-2-yl)amino]-3-phenylpropanoic acid is CC(C)N(C)C(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[methyl(propan-2-yl)amino]-3-phenylpropanoic acid?
The InChIKey is CWIMISMFQJXXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(2)14(3)12(9-13(15)16)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,16).
What are the key properties of 3-[methyl(propan-2-yl)amino]-3-phenylpropanoic acid?
3-[methyl(propan-2-yl)amino]-3-phenylpropanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(propan-2-yl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 63068759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).