2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate

C23H31N2O11P — CID 11432698

IUPAC2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O.NC(=O)CCC(N)C(=O)O
InChIInChI=1S/C18H21O8P.C5H10N2O3/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3;6-3(5(9)10)1-2-4(7)8/h5-11H,1-4H3,(H2,19,20,21);3H,1-2,6H2,(H2,7,8)(H,9,10)/b6-5-;
InChIKeyNBJNSYDTPBCXJH-YSMBQZINSA-N
MW542.48 g/mol
LogP2.03
Rot. Bonds12

About 2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate

2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate (PubChem CID 11432698) has the molecular formula C23H31N2O11P and a molecular weight of 542.48 g/mol. Its IUPAC name is 2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
PubChem CID11432698
Molecular FormulaC23H31N2O11P
Molecular Weight542.48 g/mol
Exact Mass542.17
IUPAC Name2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O.NC(=O)CCC(N)C(=O)O
InChIInChI=1S/C18H21O8P.C5H10N2O3/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3;6-3(5(9)10)1-2-4(7)8/h5-11H,1-4H3,(H2,19,20,21);3H,1-2,6H2,(H2,7,8)(H,9,10)/b6-5-;
InChIKeyNBJNSYDTPBCXJH-YSMBQZINSA-N
XLogP2.03
TPSA210.09 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.48
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate with MolForge

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Related Compounds

2-amino-4-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid;hydrochloride
CID 5467055
5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;phosphoric acid
CID 69301542
bis(2-amino-3-(1H-imidazol-3-ium-5-yl)propanoic acid);bis([5-[(Z)-2-[4-(hydroxymethyl)-3,5-dimethoxyphenyl]ethenyl]-2-methoxyphenyl] dihydrogen phosphate)
CID 157109702
[5-[(Z)-2-(3,5-diiodo-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate;methyl 2-aminoacetate
CID 57382618
[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate
CID 10151116
sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 10142508
[4-[(1E,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate
CID 134450005
(2R)-2,6-diaminohexanamide;2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 67567560
[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 53465498
3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid
CID 67184403
[4-[(1E,3Z,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate;dihydrochloride
CID 162663017
methyl 2-[2-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-2-oxoethoxy]acetate
CID 20742908

Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate?
The IUPAC name of 2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate (CID 11432698) is 2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for 2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate?
The canonical SMILES for 2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O.NC(=O)CCC(N)C(=O)O.
What is the InChIKey of 2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate?
The InChIKey is NBJNSYDTPBCXJH-YSMBQZINSA-N. The full InChI is InChI=1S/C18H21O8P.C5H10N2O3/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3;6-3(5(9)10)1-2-4(7)8/h5-11H,1-4H3,(H2,19,20,21);3H,1-2,6H2,(H2,7,8)(H,9,10)/b6-5-;.
What are the key properties of 2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate?
2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate has a molecular weight of 542.48 g/mol, XLogP of 2.03, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 11432698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).