1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid

C26H35NO7 — CID 118707203

IUPAC1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid
SMILESCCc1cc(C(=O)CCCc2ccc(C)cc2)ccc1COC[C@@](C)(N)CO.O=C(O)C(=O)O
InChIInChI=1S/C24H33NO3.C2H2O4/c1-4-20-14-21(12-13-22(20)15-28-17-24(3,25)16-26)23(27)7-5-6-19-10-8-18(2)9-11-19;3-1(4)2(5)6/h8-14,26H,4-7,15-17,25H2,1-3H3;(H,3,4)(H,5,6)/t24-;/m0./s1
InChIKeyWITUVHMWAJNGHP-JIDHJSLPSA-N
MW473.57 g/mol
LogP3.14
Rot. Bonds11

About 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid

1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid (PubChem CID 118707203) has the molecular formula C26H35NO7 and a molecular weight of 473.57 g/mol. Its IUPAC name is 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid.

Molecular Properties

Compound Name1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid
PubChem CID118707203
Molecular FormulaC26H35NO7
Molecular Weight473.57 g/mol
Exact Mass473.24
IUPAC Name1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid
SMILESCCc1cc(C(=O)CCCc2ccc(C)cc2)ccc1COC[C@@](C)(N)CO.O=C(O)C(=O)O
InChIInChI=1S/C24H33NO3.C2H2O4/c1-4-20-14-21(12-13-22(20)15-28-17-24(3,25)16-26)23(27)7-5-6-19-10-8-18(2)9-11-19;3-1(4)2(5)6/h8-14,26H,4-7,15-17,25H2,1-3H3;(H,3,4)(H,5,6)/t24-;/m0./s1
InChIKeyWITUVHMWAJNGHP-JIDHJSLPSA-N
XLogP3.14
TPSA147.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-phenylbutan-1-one
CID 11291814
1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(4-methoxyphenyl)butan-1-one
CID 11152514
1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(2,5-dimethylphenyl)butan-1-one
CID 11405572
1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]phenyl]-4-(3,4-dimethylphenyl)butan-1-one
CID 11485908
2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride
CID 160514502
2-amino-3-(4-butylphenoxy)-2-methylpropan-1-ol
CID 113322785
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one;(E)-but-2-enoic acid
CID 91506630
1-(3-methylphenyl)-4-phenylbutan-1-one
CID 54171094
2-(4-methylphenyl)-1-(4-octylphenyl)ethanone
CID 101090157
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-1-one
CID 105093699

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid?
The IUPAC name of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid (CID 118707203) is 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid.
What is the SMILES notation for 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid?
The canonical SMILES for 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid is CCc1cc(C(=O)CCCc2ccc(C)cc2)ccc1COC[C@@](C)(N)CO.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid?
The InChIKey is WITUVHMWAJNGHP-JIDHJSLPSA-N. The full InChI is InChI=1S/C24H33NO3.C2H2O4/c1-4-20-14-21(12-13-22(20)15-28-17-24(3,25)16-26)23(27)7-5-6-19-10-8-18(2)9-11-19;3-1(4)2(5)6/h8-14,26H,4-7,15-17,25H2,1-3H3;(H,3,4)(H,5,6)/t24-;/m0./s1.
What are the key properties of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid?
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid has a molecular weight of 473.57 g/mol, XLogP of 3.14, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid is sourced from PubChem (CID 118707203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).