propan-2-yl 4-[1-[[2-amino-2-(4-ethenylphenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate

C27H36N2O3 — CID 90895682

IUPACpropan-2-yl 4-[1-[[2-amino-2-(4-ethenylphenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate
SMILESC=Cc1ccc(C(N)C(=O)NC(CCC(C)(C)C)c2ccc(C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C27H36N2O3/c1-7-19-8-10-21(11-9-19)24(28)25(30)29-23(16-17-27(4,5)6)20-12-14-22(15-13-20)26(31)32-18(2)3/h7-15,18,23-24H,1,16-17,28H2,2-6H3,(H,29,30)
InChIKeyNCTVRJPTTMPUCO-UHFFFAOYSA-N
MW436.60 g/mol
LogP5.58
Rot. Bonds9

About propan-2-yl 4-[1-[[2-amino-2-(4-ethenylphenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate

propan-2-yl 4-[1-[[2-amino-2-(4-ethenylphenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate (PubChem CID 90895682) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is propan-2-yl 4-[1-[[2-amino-2-(4-ethenylphenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[1-[[2-amino-2-(4-ethenylphenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate
PubChem CID90895682
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Namepropan-2-yl 4-[1-[[2-amino-2-(4-ethenylphenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate
SMILESC=Cc1ccc(C(N)C(=O)NC(CCC(C)(C)C)c2ccc(C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C27H36N2O3/c1-7-19-8-10-21(11-9-19)24(28)25(30)29-23(16-17-27(4,5)6)20-12-14-22(15-13-20)26(31)32-18(2)3/h7-15,18,23-24H,1,16-17,28H2,2-6H3,(H,29,30)
InChIKeyNCTVRJPTTMPUCO-UHFFFAOYSA-N
XLogP5.58
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 4-[1-[[2-amino-2-(4-ethenylphenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate with MolForge

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Related Compounds

propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate
CID 58353931
methyl 4-[(1R)-1-(chloroamino)-4,4-dimethylpentyl]benzoate
CID 89368906
[(1S,4S)-4-(4-ethenylbenzoyl)oxy-1,4-dihydroxybutyl] 4-ethenylbenzoate
CID 101349126
but-3-en-2-yl 4-ethenylbenzoate
CID 171922207
[(4R)-4-(4-ethenylbenzoyl)oxypentyl] 4-ethenylbenzoate
CID 101015957
1-ethoxyethyl 4-ethenylbenzoate
CID 23124798
propan-2-yl 4-(1-amino-6-methylheptyl)benzoate
CID 67327870
tert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate
CID 143714683
propan-2-yl 4-[(1R)-1-amino-6-methylheptyl]benzoate
CID 58353265
4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate
CID 138577922
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
propan-2-yl 5-(1-amino-4,4-dimethylpentyl)thiophene-2-carboxylate
CID 71202646

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[1-[[2-amino-2-(4-ethenylphenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate?
The IUPAC name of propan-2-yl 4-[1-[[2-amino-2-(4-ethenylphenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate (CID 90895682) is propan-2-yl 4-[1-[[2-amino-2-(4-ethenylphenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[1-[[2-amino-2-(4-ethenylphenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate?
The canonical SMILES for propan-2-yl 4-[1-[[2-amino-2-(4-ethenylphenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate is C=Cc1ccc(C(N)C(=O)NC(CCC(C)(C)C)c2ccc(C(=O)OC(C)C)cc2)cc1.
What is the InChIKey of propan-2-yl 4-[1-[[2-amino-2-(4-ethenylphenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate?
The InChIKey is NCTVRJPTTMPUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-7-19-8-10-21(11-9-19)24(28)25(30)29-23(16-17-27(4,5)6)20-12-14-22(15-13-20)26(31)32-18(2)3/h7-15,18,23-24H,1,16-17,28H2,2-6H3,(H,29,30).
What are the key properties of propan-2-yl 4-[1-[[2-amino-2-(4-ethenylphenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate?
propan-2-yl 4-[1-[[2-amino-2-(4-ethenylphenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate has a molecular weight of 436.60 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[1-[[2-amino-2-(4-ethenylphenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate is sourced from PubChem (CID 90895682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).