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)

C48H62N6O20P2+2 — CID 157109702

IUPACbis(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)
SMILESCOc1ccc(/C=C\c2cc(OC)c(CO)c(OC)c2)cc1OP(=O)(O)O.COc1ccc(/C=C\c2cc(OC)c(CO)c(OC)c2)cc1OP(=O)(O)O.NC(Cc1c[nH+]c[nH]1)C(=O)O.NC(Cc1c[nH+]c[nH]1)C(=O)O
InChIInChI=1S/2C18H21O8P.2C6H9N3O2/c2*1-23-15-7-6-12(8-18(15)26-27(20,21)22)4-5-13-9-16(24-2)14(11-19)17(10-13)25-3;2*7-5(6(10)11)1-4-2-8-3-9-4/h2*4-10,19H,11H2,1-3H3,(H2,20,21,22);2*2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2/b2*5-4-;;
InChIKeyYYUHMAVMWZQZIQ-WSTITRFPSA-P
MW1104.99 g/mol
LogP3.26
Rot. Bonds22

About 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)

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) (PubChem CID 157109702) has the molecular formula C48H62N6O20P2+2 and a molecular weight of 1104.99 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namebis(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)
PubChem CID157109702
Molecular FormulaC48H62N6O20P2+2
Molecular Weight1104.99 g/mol
Exact Mass1104.35
IUPAC Namebis(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)
SMILESCOc1ccc(/C=C\c2cc(OC)c(CO)c(OC)c2)cc1OP(=O)(O)O.COc1ccc(/C=C\c2cc(OC)c(CO)c(OC)c2)cc1OP(=O)(O)O.NC(Cc1c[nH+]c[nH]1)C(=O)O.NC(Cc1c[nH+]c[nH]1)C(=O)O
InChIInChI=1S/2C18H21O8P.2C6H9N3O2/c2*1-23-15-7-6-12(8-18(15)26-27(20,21)22)4-5-13-9-16(24-2)14(11-19)17(10-13)25-3;2*7-5(6(10)11)1-4-2-8-3-9-4/h2*4-10,19H,11H2,1-3H3,(H2,20,21,22);2*2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2/b2*5-4-;;
InChIKeyYYUHMAVMWZQZIQ-WSTITRFPSA-P
XLogP3.26
TPSA415.86 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.99
LogP ≤ 53.26
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 11432698
[3-hydroxy-1-(1H-imidazol-3-ium-5-yl)but-3-en-2-yl]azanium;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] hydrogen phosphate
CID 158012959
[5-[(Z)-2-(3,5-diiodo-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate;methyl 2-aminoacetate
CID 57382618
[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] methyl hydrogen phosphate
CID 118421920
2-amino-4-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid;hydrochloride
CID 5467055
3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid
CID 67184403
[3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate
CID 123363099
[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] cyclohexyl hydrogen phosphate
CID 118421929
[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate
CID 10151116
5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;phosphoric acid
CID 69301542
[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxycyclohexa-1,5-dien-1-yl)ethenyl]phenyl] dihydrogen phosphate
CID 129130461
2-amino-3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid
CID 117034715

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is COc1ccc(/C=C\c2cc(OC)c(CO)c(OC)c2)cc1OP(=O)(O)O.COc1ccc(/C=C\c2cc(OC)c(CO)c(OC)c2)cc1OP(=O)(O)O.NC(Cc1c[nH+]c[nH]1)C(=O)O.NC(Cc1c[nH+]c[nH]1)C(=O)O.
What is the InChIKey of 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)?
The InChIKey is YYUHMAVMWZQZIQ-WSTITRFPSA-P. The full InChI is InChI=1S/2C18H21O8P.2C6H9N3O2/c2*1-23-15-7-6-12(8-18(15)26-27(20,21)22)4-5-13-9-16(24-2)14(11-19)17(10-13)25-3;2*7-5(6(10)11)1-4-2-8-3-9-4/h2*4-10,19H,11H2,1-3H3,(H2,20,21,22);2*2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2/b2*5-4-;;.
What are the key properties of 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)?
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) has a molecular weight of 1104.99 g/mol, XLogP of 3.26, 22 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 157109702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).