11-[(2-hydroxy-2-phenylethyl)amino]-2-(2-phenylethyl)undecanoic acid

C27H39NO3 — CID 67815162

IUPAC11-[(2-hydroxy-2-phenylethyl)amino]-2-(2-phenylethyl)undecanoic acid
SMILESO=C(O)C(CCCCCCCCCNCC(O)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C27H39NO3/c29-26(24-16-11-7-12-17-24)22-28-21-13-5-3-1-2-4-10-18-25(27(30)31)20-19-23-14-8-6-9-15-23/h6-9,11-12,14-17,25-26,28-29H,1-5,10,13,18-22H2,(H,30,31)
InChIKeyMDFZIIWUUHJYCE-UHFFFAOYSA-N
MW425.61 g/mol
LogP5.76
Rot. Bonds17

About 11-[(2-hydroxy-2-phenylethyl)amino]-2-(2-phenylethyl)undecanoic acid

11-[(2-hydroxy-2-phenylethyl)amino]-2-(2-phenylethyl)undecanoic acid (PubChem CID 67815162) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is 11-[(2-hydroxy-2-phenylethyl)amino]-2-(2-phenylethyl)undecanoic acid.

Molecular Properties

Compound Name11-[(2-hydroxy-2-phenylethyl)amino]-2-(2-phenylethyl)undecanoic acid
PubChem CID67815162
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name11-[(2-hydroxy-2-phenylethyl)amino]-2-(2-phenylethyl)undecanoic acid
SMILESO=C(O)C(CCCCCCCCCNCC(O)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C27H39NO3/c29-26(24-16-11-7-12-17-24)22-28-21-13-5-3-1-2-4-10-18-25(27(30)31)20-19-23-14-8-6-9-15-23/h6-9,11-12,14-17,25-26,28-29H,1-5,10,13,18-22H2,(H,30,31)
InChIKeyMDFZIIWUUHJYCE-UHFFFAOYSA-N
XLogP5.76
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-5-phenylpentanoic acid
CID 67789654
8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(2-phenylethyl)octanoic acid;(Z)-but-2-enedioic acid
CID 67712800
4-[2-[12-[(2-hydroxy-2-phenylethyl)amino]dodecyl]phenyl]butanoic acid
CID 23352610
9-[(2-hydroxy-2-phenylethyl)amino]nonyl 4-phenylbutanoate
CID 23352551
8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzyloctanoic acid;oxalic acid
CID 67712689
(1S)-2-(hexylamino)-1-phenylethanol
CID 102581936
1-(4-chlorophenyl)-2-(3-phenylpropylamino)ethanol
CID 60724627
1-(4-nitrosophenyl)-2-(3-phenylpropylamino)ethanol
CID 143133987
3-(6-phenylhexylamino)-2-sulfopropanoic acid
CID 88762885
N-[3-[(2-hydroxy-2-phenylethyl)amino]propyl]acetamide
CID 82312079
2-[6-(3,3-diphenylpropoxy)hexylamino]-1-phenylethanol
CID 67818674
5-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzylpentanoic acid;oxalic acid
CID 67712743

Frequently Asked Questions

What is the IUPAC name of 11-[(2-hydroxy-2-phenylethyl)amino]-2-(2-phenylethyl)undecanoic acid?
The IUPAC name of 11-[(2-hydroxy-2-phenylethyl)amino]-2-(2-phenylethyl)undecanoic acid (CID 67815162) is 11-[(2-hydroxy-2-phenylethyl)amino]-2-(2-phenylethyl)undecanoic acid.
What is the SMILES notation for 11-[(2-hydroxy-2-phenylethyl)amino]-2-(2-phenylethyl)undecanoic acid?
The canonical SMILES for 11-[(2-hydroxy-2-phenylethyl)amino]-2-(2-phenylethyl)undecanoic acid is O=C(O)C(CCCCCCCCCNCC(O)c1ccccc1)CCc1ccccc1.
What is the InChIKey of 11-[(2-hydroxy-2-phenylethyl)amino]-2-(2-phenylethyl)undecanoic acid?
The InChIKey is MDFZIIWUUHJYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO3/c29-26(24-16-11-7-12-17-24)22-28-21-13-5-3-1-2-4-10-18-25(27(30)31)20-19-23-14-8-6-9-15-23/h6-9,11-12,14-17,25-26,28-29H,1-5,10,13,18-22H2,(H,30,31).
What are the key properties of 11-[(2-hydroxy-2-phenylethyl)amino]-2-(2-phenylethyl)undecanoic acid?
11-[(2-hydroxy-2-phenylethyl)amino]-2-(2-phenylethyl)undecanoic acid has a molecular weight of 425.61 g/mol, XLogP of 5.76, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2-hydroxy-2-phenylethyl)amino]-2-(2-phenylethyl)undecanoic acid is sourced from PubChem (CID 67815162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).