3-[methyl-[(1S)-1-(4-phenoxyphenyl)ethyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid

C22H23NO6 — CID 67664652

IUPAC3-[methyl-[(1S)-1-(4-phenoxyphenyl)ethyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESC[C@@H](c1ccc(Oc2ccccc2)cc1)N(C)C(=O)C1CC(C(=O)O)C1C(=O)O
InChIInChI=1S/C22H23NO6/c1-13(14-8-10-16(11-9-14)29-15-6-4-3-5-7-15)23(2)20(24)17-12-18(21(25)26)19(17)22(27)28/h3-11,13,17-19H,12H2,1-2H3,(H,25,26)(H,27,28)/t13-,17?,18?,19?/m0/s1
InChIKeyBUNGBAHYJMWRQR-YMVQICGQSA-N
MW397.43 g/mol
LogP3.42
Rot. Bonds7

About 3-[methyl-[(1S)-1-(4-phenoxyphenyl)ethyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid

3-[methyl-[(1S)-1-(4-phenoxyphenyl)ethyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 67664652) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-[methyl-[(1S)-1-(4-phenoxyphenyl)ethyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-[methyl-[(1S)-1-(4-phenoxyphenyl)ethyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID67664652
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name3-[methyl-[(1S)-1-(4-phenoxyphenyl)ethyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESC[C@@H](c1ccc(Oc2ccccc2)cc1)N(C)C(=O)C1CC(C(=O)O)C1C(=O)O
InChIInChI=1S/C22H23NO6/c1-13(14-8-10-16(11-9-14)29-15-6-4-3-5-7-15)23(2)20(24)17-12-18(21(25)26)19(17)22(27)28/h3-11,13,17-19H,12H2,1-2H3,(H,25,26)(H,27,28)/t13-,17?,18?,19?/m0/s1
InChIKeyBUNGBAHYJMWRQR-YMVQICGQSA-N
XLogP3.42
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(1S)-1-(4-phenoxyphenyl)ethyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of 3-[methyl-[(1S)-1-(4-phenoxyphenyl)ethyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 67664652) is 3-[methyl-[(1S)-1-(4-phenoxyphenyl)ethyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for 3-[methyl-[(1S)-1-(4-phenoxyphenyl)ethyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for 3-[methyl-[(1S)-1-(4-phenoxyphenyl)ethyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is C[C@@H](c1ccc(Oc2ccccc2)cc1)N(C)C(=O)C1CC(C(=O)O)C1C(=O)O.
What is the InChIKey of 3-[methyl-[(1S)-1-(4-phenoxyphenyl)ethyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is BUNGBAHYJMWRQR-YMVQICGQSA-N. The full InChI is InChI=1S/C22H23NO6/c1-13(14-8-10-16(11-9-14)29-15-6-4-3-5-7-15)23(2)20(24)17-12-18(21(25)26)19(17)22(27)28/h3-11,13,17-19H,12H2,1-2H3,(H,25,26)(H,27,28)/t13-,17?,18?,19?/m0/s1.
What are the key properties of 3-[methyl-[(1S)-1-(4-phenoxyphenyl)ethyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
3-[methyl-[(1S)-1-(4-phenoxyphenyl)ethyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(1S)-1-(4-phenoxyphenyl)ethyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 67664652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).