[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-phenylhexanoate

C21H33NO3 — CID 171342570

IUPAC[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-phenylhexanoate
SMILESCC(C)C(OC(=O)CCCCCc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C21H33NO3/c1-16(2)19(20(24)22-21(3,4)5)25-18(23)15-11-7-10-14-17-12-8-6-9-13-17/h6,8-9,12-13,16,19H,7,10-11,14-15H2,1-5H3,(H,22,24)
InChIKeyUDFGVKJPAIKCLT-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.27
Rot. Bonds9

About [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-phenylhexanoate

[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-phenylhexanoate (PubChem CID 171342570) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-phenylhexanoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-phenylhexanoate
PubChem CID171342570
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-phenylhexanoate
SMILESCC(C)C(OC(=O)CCCCCc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C21H33NO3/c1-16(2)19(20(24)22-21(3,4)5)25-18(23)15-11-7-10-14-17-12-8-6-9-13-17/h6,8-9,12-13,16,19H,7,10-11,14-15H2,1-5H3,(H,22,24)
InChIKeyUDFGVKJPAIKCLT-UHFFFAOYSA-N
XLogP4.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

but-3-yn-2-yl 5-phenylpentanoate
CID 91699543
4-methylpentan-2-yl 5-phenylpentanoate
CID 91691729
2,4-dimethylpentan-3-yl 4-phenylbutanoate
CID 146366962
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
2-methyl-9-phenylnonan-3-one
CID 58366233
methyl 2-(7-phenylheptanoylamino)acetate
CID 44563078
2-hydroxy-3-(3-oxo-3-propan-2-yloxypropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid
CID 15077427
(1-amino-3-phenylpropyl) octadecanoate
CID 70406145
acetyl 5-phenylpentanoate
CID 173141097
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-phenylethoxy)butanamide
CID 51094975
2-methyl-7-phenylheptan-3-one
CID 13129845

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-phenylhexanoate?
The IUPAC name of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-phenylhexanoate (CID 171342570) is [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-phenylhexanoate.
What is the SMILES notation for [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-phenylhexanoate?
The canonical SMILES for [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-phenylhexanoate is CC(C)C(OC(=O)CCCCCc1ccccc1)C(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-phenylhexanoate?
The InChIKey is UDFGVKJPAIKCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-16(2)19(20(24)22-21(3,4)5)25-18(23)15-11-7-10-14-17-12-8-6-9-13-17/h6,8-9,12-13,16,19H,7,10-11,14-15H2,1-5H3,(H,22,24).
What are the key properties of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-phenylhexanoate?
[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-phenylhexanoate has a molecular weight of 347.50 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-phenylhexanoate is sourced from PubChem (CID 171342570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).