2-[2-[(2S)-1-ethoxy-3-methoxy-1,3-dioxopropan-2-yl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]acetic acid

C29H35NO8 — CID 67663647

IUPAC2-[2-[(2S)-1-ethoxy-3-methoxy-1,3-dioxopropan-2-yl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]acetic acid
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1CC([C@@H](C(=O)OC)C(=O)OCC)C1CC(=O)O
InChIInChI=1S/C29H35NO8/c1-4-15-30(18-19-11-13-21(14-12-19)38-20-9-7-6-8-10-20)27(33)24-16-23(22(24)17-25(31)32)26(28(34)36-3)29(35)37-5-2/h6-14,22-24,26H,4-5,15-18H2,1-3H3,(H,31,32)/t22?,23?,24?,26-/m0/s1
InChIKeyRPOXISQGWIKNGE-WCINTBDISA-N
MW525.60 g/mol
LogP4.30
Rot. Bonds13

About 2-[2-[(2S)-1-ethoxy-3-methoxy-1,3-dioxopropan-2-yl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]acetic acid

2-[2-[(2S)-1-ethoxy-3-methoxy-1,3-dioxopropan-2-yl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]acetic acid (PubChem CID 67663647) has the molecular formula C29H35NO8 and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-[2-[(2S)-1-ethoxy-3-methoxy-1,3-dioxopropan-2-yl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2S)-1-ethoxy-3-methoxy-1,3-dioxopropan-2-yl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]acetic acid
PubChem CID67663647
Molecular FormulaC29H35NO8
Molecular Weight525.60 g/mol
Exact Mass525.24
IUPAC Name2-[2-[(2S)-1-ethoxy-3-methoxy-1,3-dioxopropan-2-yl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]acetic acid
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1CC([C@@H](C(=O)OC)C(=O)OCC)C1CC(=O)O
InChIInChI=1S/C29H35NO8/c1-4-15-30(18-19-11-13-21(14-12-19)38-20-9-7-6-8-10-20)27(33)24-16-23(22(24)17-25(31)32)26(28(34)36-3)29(35)37-5-2/h6-14,22-24,26H,4-5,15-18H2,1-3H3,(H,31,32)/t22?,23?,24?,26-/m0/s1
InChIKeyRPOXISQGWIKNGE-WCINTBDISA-N
XLogP4.30
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 19069304
(1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid
CID 10055456
(1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664036
(1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid
CID 18663989
2-(acetyloxymethoxycarbonyl)-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 67663409
methyl 2-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-4-(trifluoromethylsulfonylamino)cyclobutane-1-carboxylate
CID 67665052
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069178
3-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-2-(2H-tetrazol-5-yl)cyclobutane-1-carboxylic acid
CID 67663490
(1R,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664040
2-[carboxy(cyclopentyl)methoxy]carbonyl-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 67663320
3,3-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67770831
(1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67602166

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-1-ethoxy-3-methoxy-1,3-dioxopropan-2-yl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[2-[(2S)-1-ethoxy-3-methoxy-1,3-dioxopropan-2-yl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]acetic acid (CID 67663647) is 2-[2-[(2S)-1-ethoxy-3-methoxy-1,3-dioxopropan-2-yl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[2-[(2S)-1-ethoxy-3-methoxy-1,3-dioxopropan-2-yl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[2-[(2S)-1-ethoxy-3-methoxy-1,3-dioxopropan-2-yl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]acetic acid is CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1CC([C@@H](C(=O)OC)C(=O)OCC)C1CC(=O)O.
What is the InChIKey of 2-[2-[(2S)-1-ethoxy-3-methoxy-1,3-dioxopropan-2-yl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]acetic acid?
The InChIKey is RPOXISQGWIKNGE-WCINTBDISA-N. The full InChI is InChI=1S/C29H35NO8/c1-4-15-30(18-19-11-13-21(14-12-19)38-20-9-7-6-8-10-20)27(33)24-16-23(22(24)17-25(31)32)26(28(34)36-3)29(35)37-5-2/h6-14,22-24,26H,4-5,15-18H2,1-3H3,(H,31,32)/t22?,23?,24?,26-/m0/s1.
What are the key properties of 2-[2-[(2S)-1-ethoxy-3-methoxy-1,3-dioxopropan-2-yl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]acetic acid?
2-[2-[(2S)-1-ethoxy-3-methoxy-1,3-dioxopropan-2-yl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]acetic acid has a molecular weight of 525.60 g/mol, XLogP of 4.30, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-1-ethoxy-3-methoxy-1,3-dioxopropan-2-yl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]acetic acid is sourced from PubChem (CID 67663647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).