benzyl (3R)-5-(tert-butylamino)-3-methyl-5-oxopentanoate

C17H25NO3 — CID 135298963

IUPACbenzyl (3R)-5-(tert-butylamino)-3-methyl-5-oxopentanoate
SMILESC[C@H](CC(=O)NC(C)(C)C)CC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-13(10-15(19)18-17(2,3)4)11-16(20)21-12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,18,19)/t13-/m1/s1
InChIKeyXSFMIDBMOJRWNQ-CYBMUJFWSA-N
MW291.39 g/mol
LogP3.06
Rot. Bonds6

About benzyl (3R)-5-(tert-butylamino)-3-methyl-5-oxopentanoate

benzyl (3R)-5-(tert-butylamino)-3-methyl-5-oxopentanoate (PubChem CID 135298963) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is benzyl (3R)-5-(tert-butylamino)-3-methyl-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (3R)-5-(tert-butylamino)-3-methyl-5-oxopentanoate
PubChem CID135298963
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namebenzyl (3R)-5-(tert-butylamino)-3-methyl-5-oxopentanoate
SMILESC[C@H](CC(=O)NC(C)(C)C)CC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-13(10-15(19)18-17(2,3)4)11-16(20)21-12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,18,19)/t13-/m1/s1
InChIKeyXSFMIDBMOJRWNQ-CYBMUJFWSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 563203
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CID 4685091
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CID 6603095
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CID 118694326
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CID 118694343
CID 118694343
CID 118694468
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CID 118694473
CID 118694473
CID 118694536
CID 118694536
CID 2879159
CID 2879159
CID 10638439
CID 10638439
CID 9981770
CID 9981770
CID 11537817
CID 11537817

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-5-(tert-butylamino)-3-methyl-5-oxopentanoate?
The IUPAC name of benzyl (3R)-5-(tert-butylamino)-3-methyl-5-oxopentanoate (CID 135298963) is benzyl (3R)-5-(tert-butylamino)-3-methyl-5-oxopentanoate.
What is the SMILES notation for benzyl (3R)-5-(tert-butylamino)-3-methyl-5-oxopentanoate?
The canonical SMILES for benzyl (3R)-5-(tert-butylamino)-3-methyl-5-oxopentanoate is C[C@H](CC(=O)NC(C)(C)C)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R)-5-(tert-butylamino)-3-methyl-5-oxopentanoate?
The InChIKey is XSFMIDBMOJRWNQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13(10-15(19)18-17(2,3)4)11-16(20)21-12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,18,19)/t13-/m1/s1.
What are the key properties of benzyl (3R)-5-(tert-butylamino)-3-methyl-5-oxopentanoate?
benzyl (3R)-5-(tert-butylamino)-3-methyl-5-oxopentanoate has a molecular weight of 291.39 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-5-(tert-butylamino)-3-methyl-5-oxopentanoate is sourced from PubChem (CID 135298963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).