2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methyl-4-phenylbenzoic acid

C28H29NO6 — CID 90876909

IUPAC2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methyl-4-phenylbenzoic acid
SMILESCc1c(-c2ccccc2)ccc(C(=O)O)c1OC(=O)N(CC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C28H29NO6/c1-19-22(21-13-9-6-10-14-21)15-16-23(26(31)32)25(19)35-27(33)29(28(2,3)4)17-24(30)34-18-20-11-7-5-8-12-20/h5-16H,17-18H2,1-4H3,(H,31,32)
InChIKeyUUMLEIKIOVISPC-UHFFFAOYSA-N
MW475.54 g/mol
LogP5.70
Rot. Bonds7

About 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methyl-4-phenylbenzoic acid

2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methyl-4-phenylbenzoic acid (PubChem CID 90876909) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methyl-4-phenylbenzoic acid.

Molecular Properties

Compound Name2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methyl-4-phenylbenzoic acid
PubChem CID90876909
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methyl-4-phenylbenzoic acid
SMILESCc1c(-c2ccccc2)ccc(C(=O)O)c1OC(=O)N(CC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C28H29NO6/c1-19-22(21-13-9-6-10-14-21)15-16-23(26(31)32)25(19)35-27(33)29(28(2,3)4)17-24(30)34-18-20-11-7-5-8-12-20/h5-16H,17-18H2,1-4H3,(H,31,32)
InChIKeyUUMLEIKIOVISPC-UHFFFAOYSA-N
XLogP5.70
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methyl-4-phenylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methylpyridine-4-carboxylic acid
CID 91096514
[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 2,2-diphenylacetate
CID 66674674
[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 4-tert-butylbenzoate
CID 66675139
[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl cyclohexanecarboxylate
CID 66674601
iodomethyl 3-[2-[tert-butyl(phenylmethoxycarbonyl)amino]acetyl]oxy-2,2-dimethylpropanoate
CID 54194877
2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-2-methylheptanoic acid
CID 91580702
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
4-(2-oxo-2-phenylmethoxyethyl)naphthalene-1-carboxylic acid
CID 174545200
benzyl N-tert-butyl-N-(4-iodobutyl)carbamate
CID 91363624
benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid
CID 174482576
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
CID 163815010
2,3-dimethoxy-4-phenylbenzoic acid
CID 22633208

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methyl-4-phenylbenzoic acid?
The IUPAC name of 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methyl-4-phenylbenzoic acid (CID 90876909) is 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methyl-4-phenylbenzoic acid.
What is the SMILES notation for 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methyl-4-phenylbenzoic acid?
The canonical SMILES for 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methyl-4-phenylbenzoic acid is Cc1c(-c2ccccc2)ccc(C(=O)O)c1OC(=O)N(CC(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methyl-4-phenylbenzoic acid?
The InChIKey is UUMLEIKIOVISPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/c1-19-22(21-13-9-6-10-14-21)15-16-23(26(31)32)25(19)35-27(33)29(28(2,3)4)17-24(30)34-18-20-11-7-5-8-12-20/h5-16H,17-18H2,1-4H3,(H,31,32).
What are the key properties of 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methyl-4-phenylbenzoic acid?
2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methyl-4-phenylbenzoic acid has a molecular weight of 475.54 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methyl-4-phenylbenzoic acid is sourced from PubChem (CID 90876909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).