3-[(4-methoxyphenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid

C15H23NO3 — CID 82328647

IUPAC3-[(4-methoxyphenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
SMILESCOc1ccc(CN(CC(C)C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H23NO3/c1-11(2)16(9-12(3)15(17)18)10-13-5-7-14(19-4)8-6-13/h5-8,11-12H,9-10H2,1-4H3,(H,17,18)
InChIKeyRCFXEZXDKUCQSQ-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.63
Rot. Bonds7

About 3-[(4-methoxyphenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid

3-[(4-methoxyphenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid (PubChem CID 82328647) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
PubChem CID82328647
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-[(4-methoxyphenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
SMILESCOc1ccc(CN(CC(C)C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H23NO3/c1-11(2)16(9-12(3)15(17)18)10-13-5-7-14(19-4)8-6-13/h5-8,11-12H,9-10H2,1-4H3,(H,17,18)
InChIKeyRCFXEZXDKUCQSQ-UHFFFAOYSA-N
XLogP2.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methoxyacetyl)-[(4-methoxyphenyl)methyl]amino]-2-methylpropanoic acid
CID 82325734
3-[(4-methoxyphenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 82330080
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid
CID 82328650
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429
3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65071757
3-[2-hydroxyethyl-[2-(4-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 82325211
3-[2-(4-methoxyphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228886
3-methoxy-2-[(4-methoxyphenyl)methyl-methylamino]propanoic acid
CID 103224591
2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 69402022
2-[[(1S)-1-cyclopropylethyl]-[(4-methoxyphenyl)methyl]amino]acetic acid
CID 100636955
methyl 2-[4-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]acetate
CID 23540454

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-methoxyphenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid (CID 82328647) is 3-[(4-methoxyphenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid is COc1ccc(CN(CC(C)C(=O)O)C(C)C)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid?
The InChIKey is RCFXEZXDKUCQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11(2)16(9-12(3)15(17)18)10-13-5-7-14(19-4)8-6-13/h5-8,11-12H,9-10H2,1-4H3,(H,17,18).
What are the key properties of 3-[(4-methoxyphenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid?
3-[(4-methoxyphenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid is sourced from PubChem (CID 82328647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).