[4-[(2S)-2-amino-3-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-3-oxopropyl]phenyl] dihydrogen phosphate

C26H27N2O9P — CID 11606329

IUPAC[4-[(2S)-2-amino-3-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-3-oxopropyl]phenyl] dihydrogen phosphate
SMILESCOc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C26H27N2O9P/c1-33-22-10-7-17(3-4-18-13-23(34-2)25-24(14-18)35-15-36-25)12-21(22)28-26(29)20(27)11-16-5-8-19(9-6-16)37-38(30,31)32/h3-10,12-14,20H,11,15,27H2,1-2H3,(H,28,29)(H2,30,31,32)/b4-3-/t20-/m0/s1
InChIKeyWXEHVGISBLCNOD-XQQSMPNESA-N
MW542.48 g/mol
LogP3.58
Rot. Bonds10

About [4-[(2S)-2-amino-3-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-3-oxopropyl]phenyl] dihydrogen phosphate

[4-[(2S)-2-amino-3-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 11606329) has the molecular formula C26H27N2O9P and a molecular weight of 542.48 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-3-oxopropyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-3-oxopropyl]phenyl] dihydrogen phosphate
PubChem CID11606329
Molecular FormulaC26H27N2O9P
Molecular Weight542.48 g/mol
Exact Mass542.15
IUPAC Name[4-[(2S)-2-amino-3-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-3-oxopropyl]phenyl] dihydrogen phosphate
SMILESCOc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C26H27N2O9P/c1-33-22-10-7-17(3-4-18-13-23(34-2)25-24(14-18)35-15-36-25)12-21(22)28-26(29)20(27)11-16-5-8-19(9-6-16)37-38(30,31)32/h3-10,12-14,20H,11,15,27H2,1-2H3,(H,28,29)(H2,30,31,32)/b4-3-/t20-/m0/s1
InChIKeyWXEHVGISBLCNOD-XQQSMPNESA-N
XLogP3.58
TPSA158.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.48
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[(2S)-2-amino-3-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 11606329) is [4-[(2S)-2-amino-3-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-3-oxopropyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[(2S)-2-amino-3-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[(2S)-2-amino-3-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-3-oxopropyl]phenyl] dihydrogen phosphate is COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of [4-[(2S)-2-amino-3-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The InChIKey is WXEHVGISBLCNOD-XQQSMPNESA-N. The full InChI is InChI=1S/C26H27N2O9P/c1-33-22-10-7-17(3-4-18-13-23(34-2)25-24(14-18)35-15-36-25)12-21(22)28-26(29)20(27)11-16-5-8-19(9-6-16)37-38(30,31)32/h3-10,12-14,20H,11,15,27H2,1-2H3,(H,28,29)(H2,30,31,32)/b4-3-/t20-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-3-oxopropyl]phenyl] dihydrogen phosphate?
[4-[(2S)-2-amino-3-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 542.48 g/mol, XLogP of 3.58, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 11606329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).