3-hydroxy-2-methyl-2-[[4-methyl-3-[1-(2-methyl-3-phenylphenyl)propan-2-yl]phenyl]methylamino]propanoic acid

C28H33NO3 — CID 155265365

IUPAC3-hydroxy-2-methyl-2-[[4-methyl-3-[1-(2-methyl-3-phenylphenyl)propan-2-yl]phenyl]methylamino]propanoic acid
SMILESCc1ccc(CNC(C)(CO)C(=O)O)cc1C(C)Cc1cccc(-c2ccccc2)c1C
InChIInChI=1S/C28H33NO3/c1-19-13-14-22(17-29-28(4,18-30)27(31)32)16-26(19)20(2)15-24-11-8-12-25(21(24)3)23-9-6-5-7-10-23/h5-14,16,20,29-30H,15,17-18H2,1-4H3,(H,31,32)
InChIKeyXSCHRLGOOIDLTL-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.24
Rot. Bonds9

About 3-hydroxy-2-methyl-2-[[4-methyl-3-[1-(2-methyl-3-phenylphenyl)propan-2-yl]phenyl]methylamino]propanoic acid

3-hydroxy-2-methyl-2-[[4-methyl-3-[1-(2-methyl-3-phenylphenyl)propan-2-yl]phenyl]methylamino]propanoic acid (PubChem CID 155265365) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-2-[[4-methyl-3-[1-(2-methyl-3-phenylphenyl)propan-2-yl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-methyl-2-[[4-methyl-3-[1-(2-methyl-3-phenylphenyl)propan-2-yl]phenyl]methylamino]propanoic acid
PubChem CID155265365
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name3-hydroxy-2-methyl-2-[[4-methyl-3-[1-(2-methyl-3-phenylphenyl)propan-2-yl]phenyl]methylamino]propanoic acid
SMILESCc1ccc(CNC(C)(CO)C(=O)O)cc1C(C)Cc1cccc(-c2ccccc2)c1C
InChIInChI=1S/C28H33NO3/c1-19-13-14-22(17-29-28(4,18-30)27(31)32)16-26(19)20(2)15-24-11-8-12-25(21(24)3)23-9-6-5-7-10-23/h5-14,16,20,29-30H,15,17-18H2,1-4H3,(H,31,32)
InChIKeyXSCHRLGOOIDLTL-UHFFFAOYSA-N
XLogP5.24
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid
CID 67025353
(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid
CID 165110481
(2S)-2-[[6-[[3-[3-[[5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 140933830
(2R)-2-[[6-[[3-[3-[[5-[[[(2R)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 140933523
4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one
CID 121460110
(2S)-2-[[dideuterio-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid
CID 169298549
2-[[2,6-dimethoxy-4-[2-(4-methyl-5-phenyl-3-pyridinyl)ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 138632502
2-[[3-chloro-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 129019691
(2S)-2-[[3-fluoro-4-[[4-[3-[[2-fluoro-4-[(3R)-4-hydroxy-3-methylbutyl]phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 160913530
methyl 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoate
CID 175019510
2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid
CID 167655273
3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoic acid
CID 175023263

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-2-[[4-methyl-3-[1-(2-methyl-3-phenylphenyl)propan-2-yl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-hydroxy-2-methyl-2-[[4-methyl-3-[1-(2-methyl-3-phenylphenyl)propan-2-yl]phenyl]methylamino]propanoic acid (CID 155265365) is 3-hydroxy-2-methyl-2-[[4-methyl-3-[1-(2-methyl-3-phenylphenyl)propan-2-yl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-methyl-2-[[4-methyl-3-[1-(2-methyl-3-phenylphenyl)propan-2-yl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-methyl-2-[[4-methyl-3-[1-(2-methyl-3-phenylphenyl)propan-2-yl]phenyl]methylamino]propanoic acid is Cc1ccc(CNC(C)(CO)C(=O)O)cc1C(C)Cc1cccc(-c2ccccc2)c1C.
What is the InChIKey of 3-hydroxy-2-methyl-2-[[4-methyl-3-[1-(2-methyl-3-phenylphenyl)propan-2-yl]phenyl]methylamino]propanoic acid?
The InChIKey is XSCHRLGOOIDLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3/c1-19-13-14-22(17-29-28(4,18-30)27(31)32)16-26(19)20(2)15-24-11-8-12-25(21(24)3)23-9-6-5-7-10-23/h5-14,16,20,29-30H,15,17-18H2,1-4H3,(H,31,32).
What are the key properties of 3-hydroxy-2-methyl-2-[[4-methyl-3-[1-(2-methyl-3-phenylphenyl)propan-2-yl]phenyl]methylamino]propanoic acid?
3-hydroxy-2-methyl-2-[[4-methyl-3-[1-(2-methyl-3-phenylphenyl)propan-2-yl]phenyl]methylamino]propanoic acid has a molecular weight of 431.58 g/mol, XLogP of 5.24, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-2-[[4-methyl-3-[1-(2-methyl-3-phenylphenyl)propan-2-yl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 155265365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).