2-tert-butyl-2-[2-(carboxylatomethoxy)-4-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenoxy]-3,3-dimethylbutanoate

C29H35NO9-2 — CID 21465997

IUPAC2-tert-butyl-2-[2-(carboxylatomethoxy)-4-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenoxy]-3,3-dimethylbutanoate
SMILESCN(CC(=O)c1ccc(OC(C(=O)[O-])(C(C)(C)C)C(C)(C)C)c(OCC(=O)[O-])c1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H37NO9/c1-27(2,3)29(25(34)35,28(4,5)6)39-22-14-13-20(15-23(22)37-18-24(32)33)21(31)16-30(7)26(36)38-17-19-11-9-8-10-12-19/h8-15H,16-18H2,1-7H3,(H,32,33)(H,34,35)/p-2
InChIKeyCNOOIYGBLIFGAZ-UHFFFAOYSA-L
MW541.60 g/mol
LogP2.23
Rot. Bonds11

About 2-tert-butyl-2-[2-(carboxylatomethoxy)-4-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenoxy]-3,3-dimethylbutanoate

2-tert-butyl-2-[2-(carboxylatomethoxy)-4-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenoxy]-3,3-dimethylbutanoate (PubChem CID 21465997) has the molecular formula C29H35NO9-2 and a molecular weight of 541.60 g/mol. Its IUPAC name is 2-tert-butyl-2-[2-(carboxylatomethoxy)-4-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenoxy]-3,3-dimethylbutanoate.

Molecular Properties

Compound Name2-tert-butyl-2-[2-(carboxylatomethoxy)-4-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenoxy]-3,3-dimethylbutanoate
PubChem CID21465997
Molecular FormulaC29H35NO9-2
Molecular Weight541.60 g/mol
Exact Mass541.23
IUPAC Name2-tert-butyl-2-[2-(carboxylatomethoxy)-4-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenoxy]-3,3-dimethylbutanoate
SMILESCN(CC(=O)c1ccc(OC(C(=O)[O-])(C(C)(C)C)C(C)(C)C)c(OCC(=O)[O-])c1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H37NO9/c1-27(2,3)29(25(34)35,28(4,5)6)39-22-14-13-20(15-23(22)37-18-24(32)33)21(31)16-30(7)26(36)38-17-19-11-9-8-10-12-19/h8-15H,16-18H2,1-7H3,(H,32,33)(H,34,35)/p-2
InChIKeyCNOOIYGBLIFGAZ-UHFFFAOYSA-L
XLogP2.23
TPSA145.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-tert-butyl-2-[2-(carboxylatomethoxy)-4-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenoxy]-3,3-dimethylbutanoate with MolForge

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Related Compounds

benzyl N-[2-[3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-N-methylcarbamate
CID 146186944
benzyl N-[2-(4-hydroxy-3-phenylmethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;dibenzyl hydrogen phosphate
CID 70445524
[2-(dimethylsulfamoyloxy)-5-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenyl] 2-methylpropanoate
CID 19880670
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
4-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethyl]benzoic acid
CID 174478918
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
methyl 2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 177128218
benzyl N-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-N-methylcarbamate
CID 170993973
[2-hydroxy-5-[[methyl(phenacyl)carbamoyl]oxymethyl]phenyl] 4-methylbenzoate
CID 54271109
[5-[2-[benzyl(tert-butyl)amino]acetyl]-2-phenylmethoxyphenyl]urea
CID 125287928
2-[2-(carboxymethoxy)-4-[2-[(4-cyanobenzoyl)-methylamino]acetyl]phenoxy]acetic acid
CID 67569255
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
CID 21283416

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-[2-(carboxylatomethoxy)-4-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenoxy]-3,3-dimethylbutanoate?
The IUPAC name of 2-tert-butyl-2-[2-(carboxylatomethoxy)-4-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenoxy]-3,3-dimethylbutanoate (CID 21465997) is 2-tert-butyl-2-[2-(carboxylatomethoxy)-4-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenoxy]-3,3-dimethylbutanoate.
What is the SMILES notation for 2-tert-butyl-2-[2-(carboxylatomethoxy)-4-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenoxy]-3,3-dimethylbutanoate?
The canonical SMILES for 2-tert-butyl-2-[2-(carboxylatomethoxy)-4-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenoxy]-3,3-dimethylbutanoate is CN(CC(=O)c1ccc(OC(C(=O)[O-])(C(C)(C)C)C(C)(C)C)c(OCC(=O)[O-])c1)C(=O)OCc1ccccc1.
What is the InChIKey of 2-tert-butyl-2-[2-(carboxylatomethoxy)-4-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenoxy]-3,3-dimethylbutanoate?
The InChIKey is CNOOIYGBLIFGAZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H37NO9/c1-27(2,3)29(25(34)35,28(4,5)6)39-22-14-13-20(15-23(22)37-18-24(32)33)21(31)16-30(7)26(36)38-17-19-11-9-8-10-12-19/h8-15H,16-18H2,1-7H3,(H,32,33)(H,34,35)/p-2.
What are the key properties of 2-tert-butyl-2-[2-(carboxylatomethoxy)-4-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenoxy]-3,3-dimethylbutanoate?
2-tert-butyl-2-[2-(carboxylatomethoxy)-4-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenoxy]-3,3-dimethylbutanoate has a molecular weight of 541.60 g/mol, XLogP of 2.23, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-[2-(carboxylatomethoxy)-4-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenoxy]-3,3-dimethylbutanoate is sourced from PubChem (CID 21465997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).