6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate

C13H21NO6 — CID 174397044

IUPAC6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate
SMILESC=CCOC(=O)C(O)C(=O)C(N)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO6/c1-5-6-19-12(18)11(17)10(16)8(14)7-9(15)20-13(2,3)4/h5,8,11,17H,1,6-7,14H2,2-4H3
InChIKeyWFSOUCKCSSRVEL-UHFFFAOYSA-N
MW287.31 g/mol
LogP-0.30
Rot. Bonds7

About 6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate

6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate (PubChem CID 174397044) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate
PubChem CID174397044
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate
SMILESC=CCOC(=O)C(O)C(=O)C(N)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO6/c1-5-6-19-12(18)11(17)10(16)8(14)7-9(15)20-13(2,3)4/h5,8,11,17H,1,6-7,14H2,2-4H3
InChIKeyWFSOUCKCSSRVEL-UHFFFAOYSA-N
XLogP-0.30
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl (3S)-3,4-diamino-4-oxobutanoate
CID 7019655
bis(prop-2-enyl) 2-aminobutanedioate
CID 3883747
bis(prop-2-enyl) 2-hydroxypropanedioate
CID 14329928
tert-butyl 3,3-diaminopropanoate
CID 57031897
ditert-butyl (3S)-3-amino-2-oxopentanedioate
CID 175802480
5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid
CID 154734289
[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium
CID 7015064
tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
CID 139456392
1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate
CID 10562250
prop-2-enyl (2S)-2,3-dihydroxy-3-methylbutanoate
CID 11401049
tert-butyl 2-aminopent-4-enoate;hydrochloride
CID 139035813

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate?
The IUPAC name of 6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate (CID 174397044) is 6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate is C=CCOC(=O)C(O)C(=O)C(N)CC(=O)OC(C)(C)C.
What is the InChIKey of 6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate?
The InChIKey is WFSOUCKCSSRVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6/c1-5-6-19-12(18)11(17)10(16)8(14)7-9(15)20-13(2,3)4/h5,8,11,17H,1,6-7,14H2,2-4H3.
What are the key properties of 6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate?
6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate has a molecular weight of 287.31 g/mol, XLogP of -0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate is sourced from PubChem (CID 174397044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).