3-phenylpropyl 4-aminooxy-3,4-dihydroxy-2-oxobutanoate

C13H17NO6 — CID 57196308

IUPAC3-phenylpropyl 4-aminooxy-3,4-dihydroxy-2-oxobutanoate
SMILESNOC(O)C(O)C(=O)C(=O)OCCCc1ccccc1
InChIInChI=1S/C13H17NO6/c14-20-13(18)11(16)10(15)12(17)19-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,11,13,16,18H,4,7-8,14H2
InChIKeyBAUNFSVUIFNGFJ-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.70
Rot. Bonds8

About 3-phenylpropyl 4-aminooxy-3,4-dihydroxy-2-oxobutanoate

3-phenylpropyl 4-aminooxy-3,4-dihydroxy-2-oxobutanoate (PubChem CID 57196308) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-phenylpropyl 4-aminooxy-3,4-dihydroxy-2-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-aminooxy-3,4-dihydroxy-2-oxobutanoate
PubChem CID57196308
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name3-phenylpropyl 4-aminooxy-3,4-dihydroxy-2-oxobutanoate
SMILESNOC(O)C(O)C(=O)C(=O)OCCCc1ccccc1
InChIInChI=1S/C13H17NO6/c14-20-13(18)11(16)10(15)12(17)19-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,11,13,16,18H,4,7-8,14H2
InChIKeyBAUNFSVUIFNGFJ-UHFFFAOYSA-N
XLogP-0.70
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid
CID 141000752
bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
CID 175978198
CID 175978198
3-phenylpropyl 3-chloro-3-hydroxypropanoate
CID 174637826
3-(3-phenylpropoxycarbonyl)but-3-enoic acid
CID 156869818
bis(3-phenylpropyl) hexanedioate
CID 59854363
bis(3-phenylpropyl) decanedioate
CID 91710064
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
2-phenylethyl 2-aminoprop-2-enoate
CID 19357551

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-aminooxy-3,4-dihydroxy-2-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-aminooxy-3,4-dihydroxy-2-oxobutanoate (CID 57196308) is 3-phenylpropyl 4-aminooxy-3,4-dihydroxy-2-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-aminooxy-3,4-dihydroxy-2-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-aminooxy-3,4-dihydroxy-2-oxobutanoate is NOC(O)C(O)C(=O)C(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 4-aminooxy-3,4-dihydroxy-2-oxobutanoate?
The InChIKey is BAUNFSVUIFNGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c14-20-13(18)11(16)10(15)12(17)19-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,11,13,16,18H,4,7-8,14H2.
What are the key properties of 3-phenylpropyl 4-aminooxy-3,4-dihydroxy-2-oxobutanoate?
3-phenylpropyl 4-aminooxy-3,4-dihydroxy-2-oxobutanoate has a molecular weight of 283.28 g/mol, XLogP of -0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-aminooxy-3,4-dihydroxy-2-oxobutanoate is sourced from PubChem (CID 57196308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).