[(2S)-3-[4-(4-methoxy-2-methylidene-4-oxobutanoyl)oxyphenyl]-1-oxo-1-phenylmethoxypropan-2-yl]azanium

C22H24NO6+ — CID 156733624

IUPAC[(2S)-3-[4-(4-methoxy-2-methylidene-4-oxobutanoyl)oxyphenyl]-1-oxo-1-phenylmethoxypropan-2-yl]azanium
SMILESC=C(CC(=O)OC)C(=O)Oc1ccc(C[C@H]([NH3+])C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H23NO6/c1-15(12-20(24)27-2)21(25)29-18-10-8-16(9-11-18)13-19(23)22(26)28-14-17-6-4-3-5-7-17/h3-11,19H,1,12-14,23H2,2H3/p+1/t19-/m0/s1
InChIKeyXMOQDIALXFNRPR-IBGZPJMESA-O
MW398.44 g/mol
LogP1.61
Rot. Bonds9

About [(2S)-3-[4-(4-methoxy-2-methylidene-4-oxobutanoyl)oxyphenyl]-1-oxo-1-phenylmethoxypropan-2-yl]azanium

[(2S)-3-[4-(4-methoxy-2-methylidene-4-oxobutanoyl)oxyphenyl]-1-oxo-1-phenylmethoxypropan-2-yl]azanium (PubChem CID 156733624) has the molecular formula C22H24NO6+ and a molecular weight of 398.44 g/mol. Its IUPAC name is [(2S)-3-[4-(4-methoxy-2-methylidene-4-oxobutanoyl)oxyphenyl]-1-oxo-1-phenylmethoxypropan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-3-[4-(4-methoxy-2-methylidene-4-oxobutanoyl)oxyphenyl]-1-oxo-1-phenylmethoxypropan-2-yl]azanium
PubChem CID156733624
Molecular FormulaC22H24NO6+
Molecular Weight398.44 g/mol
Exact Mass398.16
IUPAC Name[(2S)-3-[4-(4-methoxy-2-methylidene-4-oxobutanoyl)oxyphenyl]-1-oxo-1-phenylmethoxypropan-2-yl]azanium
SMILESC=C(CC(=O)OC)C(=O)Oc1ccc(C[C@H]([NH3+])C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H23NO6/c1-15(12-20(24)27-2)21(25)29-18-10-8-16(9-11-18)13-19(23)22(26)28-14-17-6-4-3-5-7-17/h3-11,19H,1,12-14,23H2,2H3/p+1/t19-/m0/s1
InChIKeyXMOQDIALXFNRPR-IBGZPJMESA-O
XLogP1.61
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-(4-methoxy-2-methylidene-4-oxobutanoyl)oxyphenyl]-1-oxo-1-phenylmethoxypropan-2-yl]azanium?
The IUPAC name of [(2S)-3-[4-(4-methoxy-2-methylidene-4-oxobutanoyl)oxyphenyl]-1-oxo-1-phenylmethoxypropan-2-yl]azanium (CID 156733624) is [(2S)-3-[4-(4-methoxy-2-methylidene-4-oxobutanoyl)oxyphenyl]-1-oxo-1-phenylmethoxypropan-2-yl]azanium.
What is the SMILES notation for [(2S)-3-[4-(4-methoxy-2-methylidene-4-oxobutanoyl)oxyphenyl]-1-oxo-1-phenylmethoxypropan-2-yl]azanium?
The canonical SMILES for [(2S)-3-[4-(4-methoxy-2-methylidene-4-oxobutanoyl)oxyphenyl]-1-oxo-1-phenylmethoxypropan-2-yl]azanium is C=C(CC(=O)OC)C(=O)Oc1ccc(C[C@H]([NH3+])C(=O)OCc2ccccc2)cc1.
What is the InChIKey of [(2S)-3-[4-(4-methoxy-2-methylidene-4-oxobutanoyl)oxyphenyl]-1-oxo-1-phenylmethoxypropan-2-yl]azanium?
The InChIKey is XMOQDIALXFNRPR-IBGZPJMESA-O. The full InChI is InChI=1S/C22H23NO6/c1-15(12-20(24)27-2)21(25)29-18-10-8-16(9-11-18)13-19(23)22(26)28-14-17-6-4-3-5-7-17/h3-11,19H,1,12-14,23H2,2H3/p+1/t19-/m0/s1.
What are the key properties of [(2S)-3-[4-(4-methoxy-2-methylidene-4-oxobutanoyl)oxyphenyl]-1-oxo-1-phenylmethoxypropan-2-yl]azanium?
[(2S)-3-[4-(4-methoxy-2-methylidene-4-oxobutanoyl)oxyphenyl]-1-oxo-1-phenylmethoxypropan-2-yl]azanium has a molecular weight of 398.44 g/mol, XLogP of 1.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[4-(4-methoxy-2-methylidene-4-oxobutanoyl)oxyphenyl]-1-oxo-1-phenylmethoxypropan-2-yl]azanium is sourced from PubChem (CID 156733624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).