3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

C28H33NO3 — CID 175017184

IUPAC3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)C(CC(=O)O)c1cccc(OC(C)(C)C)c1
InChIInChI=1S/C28H33NO3/c1-21(23-14-9-6-10-15-23)29(20-22-12-7-5-8-13-22)26(19-27(30)31)24-16-11-17-25(18-24)32-28(2,3)4/h5-18,21,26H,19-20H2,1-4H3,(H,30,31)/t21-,26?/m1/s1
InChIKeyZUNNPPWLYPFBAN-OSMGYRLQSA-N
MW431.58 g/mol
LogP6.64
Rot. Bonds9

About 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (PubChem CID 175017184) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
PubChem CID175017184
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)C(CC(=O)O)c1cccc(OC(C)(C)C)c1
InChIInChI=1S/C28H33NO3/c1-21(23-14-9-6-10-15-23)29(20-22-12-7-5-8-13-22)26(19-27(30)31)24-16-11-17-25(18-24)32-28(2,3)4/h5-18,21,26H,19-20H2,1-4H3,(H,30,31)/t21-,26?/m1/s1
InChIKeyZUNNPPWLYPFBAN-OSMGYRLQSA-N
XLogP6.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid with MolForge

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Related Compounds

3-[benzyl(1-phenylethyl)amino]-3-(3-phenoxyphenyl)propanoic acid
CID 135367595
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 170338955
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid
CID 135366817
3-[benzyl(1-phenylethyl)amino]-3-[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 135367308
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2,6-dimethylphenyl)methyl]phenyl]propanoic acid
CID 135367578
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
CID 135367190
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid
CID 135367514
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethoxyphenyl)phenyl]propanoic acid
CID 135367293
3-[benzyl(1-phenylethyl)amino]-3-[3-(2,3-dimethylphenyl)phenyl]propanoic acid
CID 135367317
3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid
CID 135366911
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid
CID 135366625
tert-butyl (3S)-3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-(3-bromophenyl)propanoate
CID 101047735

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The IUPAC name of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (CID 175017184) is 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The canonical SMILES for 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is C[C@H](c1ccccc1)N(Cc1ccccc1)C(CC(=O)O)c1cccc(OC(C)(C)C)c1.
What is the InChIKey of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The InChIKey is ZUNNPPWLYPFBAN-OSMGYRLQSA-N. The full InChI is InChI=1S/C28H33NO3/c1-21(23-14-9-6-10-15-23)29(20-22-12-7-5-8-13-22)26(19-27(30)31)24-16-11-17-25(18-24)32-28(2,3)4/h5-18,21,26H,19-20H2,1-4H3,(H,30,31)/t21-,26?/m1/s1.
What are the key properties of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid has a molecular weight of 431.58 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 175017184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).