ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate

C25H33NO5 — CID 144758508

IUPACethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
SMILESCC.COC(=O)c1ccc(CC(NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)OC)cc1
InChIInChI=1S/C23H27NO5.C2H6/c1-23(2,3)18-12-10-16(11-13-18)20(25)24-19(22(27)29-5)14-15-6-8-17(9-7-15)21(26)28-4;1-2/h6-13,19H,14H2,1-5H3,(H,24,25);1-2H3
InChIKeyGIKUDWRSRQIQGM-UHFFFAOYSA-N
MW427.54 g/mol
LogP4.31
Rot. Bonds6

About ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate

ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate (PubChem CID 144758508) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate.

Molecular Properties

Compound Nameethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
PubChem CID144758508
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Nameethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
SMILESCC.COC(=O)c1ccc(CC(NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)OC)cc1
InChIInChI=1S/C23H27NO5.C2H6/c1-23(2,3)18-12-10-16(11-13-18)20(25)24-19(22(27)29-5)14-15-6-8-17(9-7-15)21(26)28-4;1-2/h6-13,19H,14H2,1-5H3,(H,24,25);1-2H3
InChIKeyGIKUDWRSRQIQGM-UHFFFAOYSA-N
XLogP4.31
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate with MolForge

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Related Compounds

methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen
CID 145099125
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
[2-(4-heptoxyphenyl)-2-oxoethyl] 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 86689660
methyl 3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate
CID 108799703
methyl 2-[(4-cyanatobenzoyl)amino]-3-(4-cyanatophenyl)propanoate
CID 134170556
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
[4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-ethoxybenzoate
CID 58546052
methyl 4-[2-(4-tert-butylphenyl)-3-(hydroxyamino)propyl]benzoate
CID 90179776
methyl 4-[2-[2-[(4-tert-butylbenzoyl)amino]propanoylamino]ethyl]benzoate
CID 46449947
2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid
CID 154072458
methyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate
CID 10586770

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate?
The IUPAC name of ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate (CID 144758508) is ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate.
What is the SMILES notation for ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate?
The canonical SMILES for ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate is CC.COC(=O)c1ccc(CC(NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)OC)cc1.
What is the InChIKey of ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate?
The InChIKey is GIKUDWRSRQIQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5.C2H6/c1-23(2,3)18-12-10-16(11-13-18)20(25)24-19(22(27)29-5)14-15-6-8-17(9-7-15)21(26)28-4;1-2/h6-13,19H,14H2,1-5H3,(H,24,25);1-2H3.
What are the key properties of ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate?
ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate has a molecular weight of 427.54 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate is sourced from PubChem (CID 144758508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).