ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate

C21H25NO5 — CID 101256982

IUPACethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate
SMILESCCOC(=O)[C@@H](CC(=O)c1ccc2ccccc2c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO5/c1-5-26-19(24)17(22-20(25)27-21(2,3)4)13-18(23)16-11-10-14-8-6-7-9-15(14)12-16/h6-12,17H,5,13H2,1-4H3,(H,22,25)/t17-/m1/s1
InChIKeyOVGVYFNGOPHDBR-QGZVFWFLSA-N
MW371.43 g/mol
LogP3.87
Rot. Bonds6

About ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate

ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate (PubChem CID 101256982) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate
PubChem CID101256982
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Nameethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate
SMILESCCOC(=O)[C@@H](CC(=O)c1ccc2ccccc2c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO5/c1-5-26-19(24)17(22-20(25)27-21(2,3)4)13-18(23)16-11-10-14-8-6-7-9-15(14)12-16/h6-12,17H,5,13H2,1-4H3,(H,22,25)/t17-/m1/s1
InChIKeyOVGVYFNGOPHDBR-QGZVFWFLSA-N
XLogP3.87
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate with MolForge

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Related Compounds

methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 15234707
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
ethyl (2S)-5-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 141145453
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-yloxypropanoate
CID 118862766
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-yl-4-oxobutanoate
CID 162417631
cyanomethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate
CID 164875754
3-amino-4,4-dimethyl-1-naphthalen-2-ylpentan-1-one
CID 116608473
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
CID 11611380
4-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 103819638
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986413

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate?
The IUPAC name of ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate (CID 101256982) is ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate is CCOC(=O)[C@@H](CC(=O)c1ccc2ccccc2c1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate?
The InChIKey is OVGVYFNGOPHDBR-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25NO5/c1-5-26-19(24)17(22-20(25)27-21(2,3)4)13-18(23)16-11-10-14-8-6-7-9-15(14)12-16/h6-12,17H,5,13H2,1-4H3,(H,22,25)/t17-/m1/s1.
What are the key properties of ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate?
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate has a molecular weight of 371.43 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate is sourced from PubChem (CID 101256982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).