2-(1,2-diphenylethoxycarbonyl)-4-methylpentanoic acid

C21H24O4 — CID 70637765

IUPAC2-(1,2-diphenylethoxycarbonyl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)C(=O)OC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H24O4/c1-15(2)13-18(20(22)23)21(24)25-19(17-11-7-4-8-12-17)14-16-9-5-3-6-10-16/h3-12,15,18-19H,13-14H2,1-2H3,(H,22,23)
InChIKeyYQDJJFZQXFANFY-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.26
Rot. Bonds8

About 2-(1,2-diphenylethoxycarbonyl)-4-methylpentanoic acid

2-(1,2-diphenylethoxycarbonyl)-4-methylpentanoic acid (PubChem CID 70637765) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-(1,2-diphenylethoxycarbonyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(1,2-diphenylethoxycarbonyl)-4-methylpentanoic acid
PubChem CID70637765
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name2-(1,2-diphenylethoxycarbonyl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)C(=O)OC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H24O4/c1-15(2)13-18(20(22)23)21(24)25-19(17-11-7-4-8-12-17)14-16-9-5-3-6-10-16/h3-12,15,18-19H,13-14H2,1-2H3,(H,22,23)
InChIKeyYQDJJFZQXFANFY-UHFFFAOYSA-N
XLogP4.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
(2S)-2-amino-6-(1,2-diphenylethoxy)-4-methyl-6-oxohexanoic acid
CID 175380066
2-hydroxy-4-methylpentanoic acid;2-hydroxy-3-phenylpropanoic acid
CID 69118596
4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate
CID 61279025
2-benzyl-4-methylpentanoic acid
CID 15416243
3-(1,2-diphenylethoxy)-3-oxo-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70444197
2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid
CID 174946151
(3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoic acid
CID 67211646
[(1R)-3-methyl-1-phenylbutyl] benzoate
CID 15503412
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
1-phenylpropyl 2-phenylpropanoate
CID 174489936
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-diphenylethoxycarbonyl)-4-methylpentanoic acid?
The IUPAC name of 2-(1,2-diphenylethoxycarbonyl)-4-methylpentanoic acid (CID 70637765) is 2-(1,2-diphenylethoxycarbonyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(1,2-diphenylethoxycarbonyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(1,2-diphenylethoxycarbonyl)-4-methylpentanoic acid is CC(C)CC(C(=O)O)C(=O)OC(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(1,2-diphenylethoxycarbonyl)-4-methylpentanoic acid?
The InChIKey is YQDJJFZQXFANFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-15(2)13-18(20(22)23)21(24)25-19(17-11-7-4-8-12-17)14-16-9-5-3-6-10-16/h3-12,15,18-19H,13-14H2,1-2H3,(H,22,23).
What are the key properties of 2-(1,2-diphenylethoxycarbonyl)-4-methylpentanoic acid?
2-(1,2-diphenylethoxycarbonyl)-4-methylpentanoic acid has a molecular weight of 340.42 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-diphenylethoxycarbonyl)-4-methylpentanoic acid is sourced from PubChem (CID 70637765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).