3-[(4-phenoxyphenyl)-[(1R)-1-phenylpropyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid

C28H27NO6 — CID 67663604

IUPAC3-[(4-phenoxyphenyl)-[(1R)-1-phenylpropyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCC[C@H](c1ccccc1)N(C(=O)C1CC(C(=O)O)C1C(=O)O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H27NO6/c1-2-24(18-9-5-3-6-10-18)29(26(30)22-17-23(27(31)32)25(22)28(33)34)19-13-15-21(16-14-19)35-20-11-7-4-8-12-20/h3-16,22-25H,2,17H2,1H3,(H,31,32)(H,33,34)/t22?,23?,24-,25?/m1/s1
InChIKeyJQJRJXXXPCTXCD-MKYCMJFRSA-N
MW473.53 g/mol
LogP5.38
Rot. Bonds9

About 3-[(4-phenoxyphenyl)-[(1R)-1-phenylpropyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid

3-[(4-phenoxyphenyl)-[(1R)-1-phenylpropyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 67663604) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-[(4-phenoxyphenyl)-[(1R)-1-phenylpropyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-[(4-phenoxyphenyl)-[(1R)-1-phenylpropyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID67663604
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Name3-[(4-phenoxyphenyl)-[(1R)-1-phenylpropyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCC[C@H](c1ccccc1)N(C(=O)C1CC(C(=O)O)C1C(=O)O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H27NO6/c1-2-24(18-9-5-3-6-10-18)29(26(30)22-17-23(27(31)32)25(22)28(33)34)19-13-15-21(16-14-19)35-20-11-7-4-8-12-20/h3-16,22-25H,2,17H2,1H3,(H,31,32)(H,33,34)/t22?,23?,24-,25?/m1/s1
InChIKeyJQJRJXXXPCTXCD-MKYCMJFRSA-N
XLogP5.38
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl-[(1S)-1-(4-phenoxyphenyl)ethyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67664652
(1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid
CID 10055456
(1R,2R,3R,4R)-3,4-bis[[(1S)-1-(4-phenoxyphenyl)butyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663928
3,4-bis[methyl-[(1R)-1-(4-phenoxyphenyl)butyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67770830
3-[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67663893
3,4-bis[[(2S)-butan-2-yl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67770557
3,4-bis[[(1S)-2-cyclopropyl-1-phenylethyl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67770792
2-(acetyloxymethoxycarbonyl)-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 67663409
2-[carboxy(cyclopentyl)methoxy]carbonyl-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 67663320
(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 10508723
(1S,2R,3R,4S)-3,4-bis[[phenoxy(phenyl)methyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663881
(1R,2S,3R,4S)-3,4-bis[[phenoxy(phenyl)methyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663883

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenoxyphenyl)-[(1R)-1-phenylpropyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of 3-[(4-phenoxyphenyl)-[(1R)-1-phenylpropyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 67663604) is 3-[(4-phenoxyphenyl)-[(1R)-1-phenylpropyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for 3-[(4-phenoxyphenyl)-[(1R)-1-phenylpropyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for 3-[(4-phenoxyphenyl)-[(1R)-1-phenylpropyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is CC[C@H](c1ccccc1)N(C(=O)C1CC(C(=O)O)C1C(=O)O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-[(4-phenoxyphenyl)-[(1R)-1-phenylpropyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is JQJRJXXXPCTXCD-MKYCMJFRSA-N. The full InChI is InChI=1S/C28H27NO6/c1-2-24(18-9-5-3-6-10-18)29(26(30)22-17-23(27(31)32)25(22)28(33)34)19-13-15-21(16-14-19)35-20-11-7-4-8-12-20/h3-16,22-25H,2,17H2,1H3,(H,31,32)(H,33,34)/t22?,23?,24-,25?/m1/s1.
What are the key properties of 3-[(4-phenoxyphenyl)-[(1R)-1-phenylpropyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
3-[(4-phenoxyphenyl)-[(1R)-1-phenylpropyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 473.53 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenoxyphenyl)-[(1R)-1-phenylpropyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 67663604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).