2-[3-[di(propan-2-yl)amino]-4-(hydroxymethyl)-2-(1-phenylpropyl)phenyl]-2-methylpropanoic acid

C26H37NO3 — CID 139581383

IUPAC2-[3-[di(propan-2-yl)amino]-4-(hydroxymethyl)-2-(1-phenylpropyl)phenyl]-2-methylpropanoic acid
SMILESCCC(c1ccccc1)c1c(C(C)(C)C(=O)O)ccc(CO)c1N(C(C)C)C(C)C
InChIInChI=1S/C26H37NO3/c1-8-21(19-12-10-9-11-13-19)23-22(26(6,7)25(29)30)15-14-20(16-28)24(23)27(17(2)3)18(4)5/h9-15,17-18,21,28H,8,16H2,1-7H3,(H,29,30)
InChIKeyZDKJYQLXUJIYIX-UHFFFAOYSA-N
MW411.59 g/mol
LogP5.71
Rot. Bonds9

About 2-[3-[di(propan-2-yl)amino]-4-(hydroxymethyl)-2-(1-phenylpropyl)phenyl]-2-methylpropanoic acid

2-[3-[di(propan-2-yl)amino]-4-(hydroxymethyl)-2-(1-phenylpropyl)phenyl]-2-methylpropanoic acid (PubChem CID 139581383) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is 2-[3-[di(propan-2-yl)amino]-4-(hydroxymethyl)-2-(1-phenylpropyl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[di(propan-2-yl)amino]-4-(hydroxymethyl)-2-(1-phenylpropyl)phenyl]-2-methylpropanoic acid
PubChem CID139581383
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name2-[3-[di(propan-2-yl)amino]-4-(hydroxymethyl)-2-(1-phenylpropyl)phenyl]-2-methylpropanoic acid
SMILESCCC(c1ccccc1)c1c(C(C)(C)C(=O)O)ccc(CO)c1N(C(C)C)C(C)C
InChIInChI=1S/C26H37NO3/c1-8-21(19-12-10-9-11-13-19)23-22(26(6,7)25(29)30)15-14-20(16-28)24(23)27(17(2)3)18(4)5/h9-15,17-18,21,28H,8,16H2,1-7H3,(H,29,30)
InChIKeyZDKJYQLXUJIYIX-UHFFFAOYSA-N
XLogP5.71
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

oxalic acid;1-phenylpropylbenzene
CID 67824543
1,2,4-tritert-butyl-3-(1-phenylpropyl)benzene
CID 101326673
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CID 114992783
N-ethyl-N-(3-methyl-2-oxo-1-phenylbutyl)acetamide
CID 58403911
2-[butan-2-yl(methyl)amino]-2-methyl-3-phenylpropanoic acid
CID 114992824
N-(3-hydroxypropyl)-2-phenyl-N-propan-2-ylbutanamide
CID 54917384
ethane-1,2-diol;2-phenylpropanoic acid
CID 175461834
4-[butan-2-yl(methyl)amino]-3,3-dimethyl-4-phenylbutane-1-thiol
CID 155426911
1-[2,2-diphenylethyl(propan-2-yl)amino]propan-2-one
CID 70849636
2-ethoxy-2-methyl-3,3-diphenylpropanoic acid
CID 115590588
2-[ethyl(propan-2-yl)amino]-2-phenylacetic acid;hydrochloride
CID 164518114
[2-[(1S)-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methanol
CID 54021285

Frequently Asked Questions

What is the IUPAC name of 2-[3-[di(propan-2-yl)amino]-4-(hydroxymethyl)-2-(1-phenylpropyl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[di(propan-2-yl)amino]-4-(hydroxymethyl)-2-(1-phenylpropyl)phenyl]-2-methylpropanoic acid (CID 139581383) is 2-[3-[di(propan-2-yl)amino]-4-(hydroxymethyl)-2-(1-phenylpropyl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[di(propan-2-yl)amino]-4-(hydroxymethyl)-2-(1-phenylpropyl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[di(propan-2-yl)amino]-4-(hydroxymethyl)-2-(1-phenylpropyl)phenyl]-2-methylpropanoic acid is CCC(c1ccccc1)c1c(C(C)(C)C(=O)O)ccc(CO)c1N(C(C)C)C(C)C.
What is the InChIKey of 2-[3-[di(propan-2-yl)amino]-4-(hydroxymethyl)-2-(1-phenylpropyl)phenyl]-2-methylpropanoic acid?
The InChIKey is ZDKJYQLXUJIYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO3/c1-8-21(19-12-10-9-11-13-19)23-22(26(6,7)25(29)30)15-14-20(16-28)24(23)27(17(2)3)18(4)5/h9-15,17-18,21,28H,8,16H2,1-7H3,(H,29,30).
What are the key properties of 2-[3-[di(propan-2-yl)amino]-4-(hydroxymethyl)-2-(1-phenylpropyl)phenyl]-2-methylpropanoic acid?
2-[3-[di(propan-2-yl)amino]-4-(hydroxymethyl)-2-(1-phenylpropyl)phenyl]-2-methylpropanoic acid has a molecular weight of 411.59 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[di(propan-2-yl)amino]-4-(hydroxymethyl)-2-(1-phenylpropyl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 139581383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).