methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-yl-4-oxobutanoate

C25H31NO7 — CID 162417631

IUPACmethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-yl-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc2ccccc2c1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H31NO7/c1-24(2,3)32-22(29)26(23(30)33-25(4,5)6)19(21(28)31-7)15-20(27)18-13-12-16-10-8-9-11-17(16)14-18/h8-14,19H,15H2,1-7H3
InChIKeyJWXBIZQDXJMFPT-UHFFFAOYSA-N
MW457.52 g/mol
LogP5.13
Rot. Bonds5

About methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-yl-4-oxobutanoate

methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-yl-4-oxobutanoate (PubChem CID 162417631) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-yl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-yl-4-oxobutanoate
PubChem CID162417631
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-yl-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc2ccccc2c1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H31NO7/c1-24(2,3)32-22(29)26(23(30)33-25(4,5)6)19(21(28)31-7)15-20(27)18-13-12-16-10-8-9-11-17(16)14-18/h8-14,19H,15H2,1-7H3
InChIKeyJWXBIZQDXJMFPT-UHFFFAOYSA-N
XLogP5.13
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluorophenyl)-4-oxobutanoate
CID 162417627
Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 162417628
methyl (2S)-3-[5-[3,5-bis(trifluoromethyl)benzoyl]-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132044035
methyl (2R)-2-(naphthalene-2-carbonylamino)-4-oxopentanoate
CID 11312586
methyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate
CID 134943920
methyl (2S)-2-acetamido-4-oxo-4-(4-phenylphenyl)butanoate
CID 135006355
ethyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate
CID 135054337
ethyl (2S)-2-(dodecanoylamino)-4-naphthalen-2-yl-4-oxobutanoate
CID 135055835
Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-methylphenyl)-4-oxobutanoate
CID 162417626
Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-deuterio-4-oxo-4-(4-phenylphenyl)butanoate
CID 162417636
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-1-ylbutanoate
CID 164673944
[(2S)-1-[acetyl(tert-butyl)amino]-4-(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)butan-2-yl] acetate
CID 91753035

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-yl-4-oxobutanoate?
The IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-yl-4-oxobutanoate (CID 162417631) is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-yl-4-oxobutanoate.
What is the SMILES notation for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-yl-4-oxobutanoate?
The canonical SMILES for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-yl-4-oxobutanoate is COC(=O)C(CC(=O)c1ccc2ccccc2c1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-yl-4-oxobutanoate?
The InChIKey is JWXBIZQDXJMFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO7/c1-24(2,3)32-22(29)26(23(30)33-25(4,5)6)19(21(28)31-7)15-20(27)18-13-12-16-10-8-9-11-17(16)14-18/h8-14,19H,15H2,1-7H3.
What are the key properties of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-yl-4-oxobutanoate?
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-yl-4-oxobutanoate has a molecular weight of 457.52 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-yl-4-oxobutanoate is sourced from PubChem (CID 162417631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).