3-[(4-methyloxan-4-yl)amino]-2-phenylpropanoic acid

C15H21NO3 — CID 113491071

IUPAC3-[(4-methyloxan-4-yl)amino]-2-phenylpropanoic acid
SMILESCC1(NCC(C(=O)O)c2ccccc2)CCOCC1
InChIInChI=1S/C15H21NO3/c1-15(7-9-19-10-8-15)16-11-13(14(17)18)12-5-3-2-4-6-12/h2-6,13,16H,7-11H2,1H3,(H,17,18)
InChIKeySBFSZQULWQBJMC-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.01
Rot. Bonds5

About 3-[(4-methyloxan-4-yl)amino]-2-phenylpropanoic acid

3-[(4-methyloxan-4-yl)amino]-2-phenylpropanoic acid (PubChem CID 113491071) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[(4-methyloxan-4-yl)amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(4-methyloxan-4-yl)amino]-2-phenylpropanoic acid
PubChem CID113491071
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[(4-methyloxan-4-yl)amino]-2-phenylpropanoic acid
SMILESCC1(NCC(C(=O)O)c2ccccc2)CCOCC1
InChIInChI=1S/C15H21NO3/c1-15(7-9-19-10-8-15)16-11-13(14(17)18)12-5-3-2-4-6-12/h2-6,13,16H,7-11H2,1H3,(H,17,18)
InChIKeySBFSZQULWQBJMC-UHFFFAOYSA-N
XLogP2.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[(2S)-2-phenylpropyl]oxan-4-amine
CID 124616999
3-(oxane-4-carbonylamino)-2-phenylpropanoic acid
CID 62883844
3-(methylamino)-2-phenylpropanoic acid;hydrochloride
CID 134828159
2-[4-[[(4-methyloxan-4-yl)amino]methyl]phenyl]propanoic acid
CID 103264182
3-[(2,2-dimethylcyclopentyl)amino]-2-phenylpropanoic acid
CID 79861761
1-(2-fluorophenyl)-2-[(4-methyloxan-4-yl)amino]ethanol
CID 113491063
3-(2,2-dimethylhydrazinyl)-2-phenylpropanoic acid
CID 83013948
2-phenyl-3-[[(1R)-1-phenylethyl]amino]propanoic acid
CID 78996615
3-[(2,2-dimethylcyclopentanecarbonyl)amino]-2-phenylpropanoic acid
CID 107175424
N'-hydroxy-3-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-phenylpropanimidamide
CID 106299263
3-[(3-methylpyrrolidine-3-carbonyl)amino]-2-phenylpropanoic acid
CID 63142311
1-methyl-N-[(2R)-3-morpholin-4-yl-3-oxo-2-phenylpropyl]cyclopentane-1-carboxamide
CID 95183567

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyloxan-4-yl)amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(4-methyloxan-4-yl)amino]-2-phenylpropanoic acid (CID 113491071) is 3-[(4-methyloxan-4-yl)amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(4-methyloxan-4-yl)amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(4-methyloxan-4-yl)amino]-2-phenylpropanoic acid is CC1(NCC(C(=O)O)c2ccccc2)CCOCC1.
What is the InChIKey of 3-[(4-methyloxan-4-yl)amino]-2-phenylpropanoic acid?
The InChIKey is SBFSZQULWQBJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(7-9-19-10-8-15)16-11-13(14(17)18)12-5-3-2-4-6-12/h2-6,13,16H,7-11H2,1H3,(H,17,18).
What are the key properties of 3-[(4-methyloxan-4-yl)amino]-2-phenylpropanoic acid?
3-[(4-methyloxan-4-yl)amino]-2-phenylpropanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyloxan-4-yl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 113491071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).