tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate

C19H27NO5 — CID 21219327

IUPACtert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-13(2)17(15(21)11-16(22)25-19(3,4)5)20-18(23)24-12-14-9-7-6-8-10-14/h6-10,13,17H,11-12H2,1-5H3,(H,20,23)
InChIKeyFGKFTCDIARXOCS-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.24
Rot. Bonds7

About tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate

tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 21219327) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate
PubChem CID21219327
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nametert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-13(2)17(15(21)11-16(22)25-19(3,4)5)20-18(23)24-12-14-9-7-6-8-10-14/h6-10,13,17H,11-12H2,1-5H3,(H,20,23)
InChIKeyFGKFTCDIARXOCS-UHFFFAOYSA-N
XLogP3.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate
CID 10412070
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate
CID 170598552
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 59680880
tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate
CID 101148266
tert-butyl (2R)-3-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 66843039
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
(2-carboxyoxy-2-methylpropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931595

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate (CID 21219327) is tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is FGKFTCDIARXOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-13(2)17(15(21)11-16(22)25-19(3,4)5)20-18(23)24-12-14-9-7-6-8-10-14/h6-10,13,17H,11-12H2,1-5H3,(H,20,23).
What are the key properties of tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate?
tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 349.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 21219327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).