methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoate

C21H27NO4 — CID 140983223

IUPACmethyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoate
SMILESCOC(=O)C(C)(CCc1ccc2ccccc2c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H27NO4/c1-20(2,3)26-19(24)22-21(4,18(23)25-5)13-12-15-10-11-16-8-6-7-9-17(16)14-15/h6-11,14H,12-13H2,1-5H3,(H,22,24)
InChIKeyWSWCADDXQAHTMN-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.23
Rot. Bonds5

About methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoate

methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoate (PubChem CID 140983223) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoate
PubChem CID140983223
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Namemethyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoate
SMILESCOC(=O)C(C)(CCc1ccc2ccccc2c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H27NO4/c1-20(2,3)26-19(24)22-21(4,18(23)25-5)13-12-15-10-11-16-8-6-7-9-17(16)14-15/h6-11,14H,12-13H2,1-5H3,(H,22,24)
InChIKeyWSWCADDXQAHTMN-UHFFFAOYSA-N
XLogP4.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-naphthalen-2-ylbutanoic acid
CID 70339310
tert-butyl N-[4-[(2-naphthalen-2-ylacetyl)amino]butyl]carbamate
CID 19989025
4-O-tert-butyl 1-O-methyl 2-amino-2-(3-naphthalen-2-ylpropylamino)butanedioate
CID 142686008
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoic acid
CID 7021578
methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate
CID 54267401
methyl 3-[3-(4-hydroxy-3-methylbutyl)phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59211882
methyl (2R)-2-amino-3-methyl-2-(naphthalen-2-ylmethyl)butanoate
CID 134918284
tert-butyl N-carbamoyl-N-(2-naphthalen-2-ylethyl)carbamate
CID 142626450
tert-butyl 4-(2-naphthalen-2-ylacetyl)piperazine-1-carboxylate
CID 140993282
2,2-difluoro-4-naphthalen-2-ylbutanoic acid;ethane
CID 144811646
2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
CID 22284629
naphthalen-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 57153097

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoate?
The IUPAC name of methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoate (CID 140983223) is methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoate.
What is the SMILES notation for methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoate?
The canonical SMILES for methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoate is COC(=O)C(C)(CCc1ccc2ccccc2c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoate?
The InChIKey is WSWCADDXQAHTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-20(2,3)26-19(24)22-21(4,18(23)25-5)13-12-15-10-11-16-8-6-7-9-17(16)14-15/h6-11,14H,12-13H2,1-5H3,(H,22,24).
What are the key properties of methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoate?
methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoate has a molecular weight of 357.45 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoate is sourced from PubChem (CID 140983223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).