(2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate

C24H26N2O6 — CID 23002661

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate
SMILESCC(C)(C)OC(=O)NC(CC(=O)ON1C(=O)CCC1=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H26N2O6/c1-24(2,3)31-23(30)25-19(15-22(29)32-26-20(27)13-14-21(26)28)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,19H,13-15H2,1-3H3,(H,25,30)
InChIKeyHTCZBILXZYCDQF-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.92
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate (PubChem CID 23002661) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate
PubChem CID23002661
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate
SMILESCC(C)(C)OC(=O)NC(CC(=O)ON1C(=O)CCC1=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H26N2O6/c1-24(2,3)31-23(30)25-19(15-22(29)32-26-20(27)13-14-21(26)28)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,19H,13-15H2,1-3H3,(H,25,30)
InChIKeyHTCZBILXZYCDQF-UHFFFAOYSA-N
XLogP3.92
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid
CID 123772508
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[(1S)-3,3-dideuterio-3-hydroxy-1-phenylpropyl]carbamate;methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;sulfane
CID 159712544
benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 143223921
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
(2,5-dioxopyrrolidin-1-yl) 3-(4-chlorophenyl)-3-(prop-2-enoxycarbonylamino)propanoate
CID 167311565
(2,5-dioxopyrrolidin-1-yl) 3-(4-fluorophenyl)-3-(prop-2-enoxycarbonylamino)propanoate
CID 167311571
5-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 124544363
(2,5-dioxopyrrolidin-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate
CID 162190830
(2,5-dioxopyrrolidin-1-yl) 2-(4-phenylphenyl)acetate
CID 19969059
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 23572757
tert-butyl N-[(R)-(2,5-dioxopyrrolidin-1-yl)-phenylmethyl]carbamate
CID 134961016

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate (CID 23002661) is (2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate is CC(C)(C)OC(=O)NC(CC(=O)ON1C(=O)CCC1=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate?
The InChIKey is HTCZBILXZYCDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-24(2,3)31-23(30)25-19(15-22(29)32-26-20(27)13-14-21(26)28)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,19H,13-15H2,1-3H3,(H,25,30).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate has a molecular weight of 438.48 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 23002661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).