[(2R,3S,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxooctan-4-yl] 2-methylprop-2-enoate

C12H19NO7 — CID 87428118

IUPAC[(2R,3S,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxooctan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](N)C(=O)C(C)=O
InChIInChI=1S/C12H19NO7/c1-5(2)12(19)20-11(10(18)7(16)4-14)8(13)9(17)6(3)15/h7-8,10-11,14,16,18H,1,4,13H2,2-3H3/t7-,8+,10+,11-/m1/s1
InChIKeyIIDHFRQJSCMLHN-YKDSUIRESA-N
MW289.28 g/mol
LogP-2.33
Rot. Bonds8

About [(2R,3S,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxooctan-4-yl] 2-methylprop-2-enoate

[(2R,3S,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxooctan-4-yl] 2-methylprop-2-enoate (PubChem CID 87428118) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxooctan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxooctan-4-yl] 2-methylprop-2-enoate
PubChem CID87428118
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name[(2R,3S,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxooctan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](N)C(=O)C(C)=O
InChIInChI=1S/C12H19NO7/c1-5(2)12(19)20-11(10(18)7(16)4-14)8(13)9(17)6(3)15/h7-8,10-11,14,16,18H,1,4,13H2,2-3H3/t7-,8+,10+,11-/m1/s1
InChIKeyIIDHFRQJSCMLHN-YKDSUIRESA-N
XLogP-2.33
TPSA147.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 5-2.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R,5R,6R,7R)-4-amino-5,6,7,8-tetrahydroxyoctane-2,3-dione
CID 22816133
1,2,3-trihydroxypropyl 2-methylprop-2-enoate
CID 21401083
[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate
CID 87644621
2-methylprop-2-enoyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139489629
[(2R,3R,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxonon-8-en-4-yl] prop-2-enoate
CID 126599530
[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl] hydrogen sulfate
CID 87496728
[(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate
CID 87645185
1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate
CID 90993225
1,2,4-trihydroxybutyl 2-methylprop-2-enoate
CID 22605120
diaminomethyl 2-methylprop-2-enoate
CID 18522879
[(2S,3R,4R,5R)-3-acetyloxy-2,4,5,6-tetrahydroxyhexyl] acetate
CID 102116227
[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 91617241

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxooctan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [(2R,3S,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxooctan-4-yl] 2-methylprop-2-enoate (CID 87428118) is [(2R,3S,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxooctan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxooctan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxooctan-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](N)C(=O)C(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxooctan-4-yl] 2-methylprop-2-enoate?
The InChIKey is IIDHFRQJSCMLHN-YKDSUIRESA-N. The full InChI is InChI=1S/C12H19NO7/c1-5(2)12(19)20-11(10(18)7(16)4-14)8(13)9(17)6(3)15/h7-8,10-11,14,16,18H,1,4,13H2,2-3H3/t7-,8+,10+,11-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxooctan-4-yl] 2-methylprop-2-enoate?
[(2R,3S,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxooctan-4-yl] 2-methylprop-2-enoate has a molecular weight of 289.28 g/mol, XLogP of -2.33, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxooctan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 87428118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).