[(E,4S,5R)-5-amino-4,6-dihydroxyhex-2-enyl] propanoate

C9H17NO4 — CID 59867076

IUPAC[(E,4S,5R)-5-amino-4,6-dihydroxyhex-2-enyl] propanoate
SMILESCCC(=O)OC/C=C/[C@H](O)[C@H](N)CO
InChIInChI=1S/C9H17NO4/c1-2-9(13)14-5-3-4-8(12)7(10)6-11/h3-4,7-8,11-12H,2,5-6,10H2,1H3/b4-3+/t7-,8+/m1/s1
InChIKeyLUHWZBWVZBADFY-ZGNIKFQOSA-N
MW203.24 g/mol
LogP-0.82
Rot. Bonds6

About [(E,4S,5R)-5-amino-4,6-dihydroxyhex-2-enyl] propanoate

[(E,4S,5R)-5-amino-4,6-dihydroxyhex-2-enyl] propanoate (PubChem CID 59867076) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is [(E,4S,5R)-5-amino-4,6-dihydroxyhex-2-enyl] propanoate.

Molecular Properties

Compound Name[(E,4S,5R)-5-amino-4,6-dihydroxyhex-2-enyl] propanoate
PubChem CID59867076
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name[(E,4S,5R)-5-amino-4,6-dihydroxyhex-2-enyl] propanoate
SMILESCCC(=O)OC/C=C/[C@H](O)[C@H](N)CO
InChIInChI=1S/C9H17NO4/c1-2-9(13)14-5-3-4-8(12)7(10)6-11/h3-4,7-8,11-12H,2,5-6,10H2,1H3/b4-3+/t7-,8+/m1/s1
InChIKeyLUHWZBWVZBADFY-ZGNIKFQOSA-N
XLogP-0.82
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,4S,5R)-5-amino-4,6-dihydroxyhex-2-enyl] propanoate?
The IUPAC name of [(E,4S,5R)-5-amino-4,6-dihydroxyhex-2-enyl] propanoate (CID 59867076) is [(E,4S,5R)-5-amino-4,6-dihydroxyhex-2-enyl] propanoate.
What is the SMILES notation for [(E,4S,5R)-5-amino-4,6-dihydroxyhex-2-enyl] propanoate?
The canonical SMILES for [(E,4S,5R)-5-amino-4,6-dihydroxyhex-2-enyl] propanoate is CCC(=O)OC/C=C/[C@H](O)[C@H](N)CO.
What is the InChIKey of [(E,4S,5R)-5-amino-4,6-dihydroxyhex-2-enyl] propanoate?
The InChIKey is LUHWZBWVZBADFY-ZGNIKFQOSA-N. The full InChI is InChI=1S/C9H17NO4/c1-2-9(13)14-5-3-4-8(12)7(10)6-11/h3-4,7-8,11-12H,2,5-6,10H2,1H3/b4-3+/t7-,8+/m1/s1.
What are the key properties of [(E,4S,5R)-5-amino-4,6-dihydroxyhex-2-enyl] propanoate?
[(E,4S,5R)-5-amino-4,6-dihydroxyhex-2-enyl] propanoate has a molecular weight of 203.24 g/mol, XLogP of -0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S,5R)-5-amino-4,6-dihydroxyhex-2-enyl] propanoate is sourced from PubChem (CID 59867076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).