Chromophore (lys-tyr-gly)

C17H22N4O4 — CID 49866823

IUPAC2-[(4Z)-2-[(1S)-1,5-diaminopentyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid
SMILESC1=CC(=CC=C1/C=C\2/C(=O)N(C(=N2)[C@H](CCCCN)N)CC(=O)O)O
InChIInChI=1S/C17H22N4O4/c18-8-2-1-3-13(19)16-20-14(17(25)21(16)10-15(23)24)9-11-4-6-12(22)7-5-11/h4-7,9,13,22H,1-3,8,10,18-19H2,(H,23,24)/b14-9-/t13-/m0/s1
InChIKeyWMFQEYFPYHFWRF-GFAPJHNFSA-N
MW346.40 g/mol
LogP-2.30
Rot. Bonds8

About Chromophore (lys-tyr-gly)

Chromophore (lys-tyr-gly) (PubChem CID 49866823) has the molecular formula C17H22N4O4 and a molecular weight of 346.40 g/mol. Its IUPAC name is 2-[(4Z)-2-[(1S)-1,5-diaminopentyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid.

Molecular Properties

Compound NameChromophore (lys-tyr-gly)
PubChem CID49866823
Molecular FormulaC17H22N4O4
Molecular Weight346.40 g/mol
Exact Mass346.16
IUPAC Name2-[(4Z)-2-[(1S)-1,5-diaminopentyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid
SMILESC1=CC(=CC=C1/C=C\2/C(=O)N(C(=N2)[C@H](CCCCN)N)CC(=O)O)O
InChIInChI=1S/C17H22N4O4/c18-8-2-1-3-13(19)16-20-14(17(25)21(16)10-15(23)24)9-11-4-6-12(22)7-5-11/h4-7,9,13,22H,1-3,8,10,18-19H2,(H,23,24)/b14-9-/t13-/m0/s1
InChIKeyWMFQEYFPYHFWRF-GFAPJHNFSA-N
XLogP-2.30
TPSA142.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity553

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 5-2.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid
CID 12536184
2-[(4Z)-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid
CID 102258081
Chromophore (Met-Tyr-Gly)
CID 49866789
{(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
CID 49866821
Chromophore (Gly-Tyr-Gly)
CID 49866829
Chromophore (asp-tyr-gly)
CID 49866928
[(4Z)-2-(1-Amino-2-hydroxyethyl)-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-YL]acetic acid
CID 49867069
2-[(4Z)-4-[(3-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid
CID 102258080
1H-Imidazole-1-butanoic acid, 4,5-dihydro-4-((4-hydroxyphenyl)methylene)-2-methyl-5-oxo-, compd. with piperazine (2:1)
CID 6447284
Tic acid
CID 138753308
3-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]propanoic acid
CID 12536190
ethyl 2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]acetate
CID 101937482

Frequently Asked Questions

What is the IUPAC name of Chromophore (lys-tyr-gly)?
The IUPAC name of Chromophore (lys-tyr-gly) (CID 49866823) is 2-[(4Z)-2-[(1S)-1,5-diaminopentyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid.
What is the SMILES notation for Chromophore (lys-tyr-gly)?
The canonical SMILES for Chromophore (lys-tyr-gly) is C1=CC(=CC=C1/C=C\2/C(=O)N(C(=N2)[C@H](CCCCN)N)CC(=O)O)O.
What is the InChIKey of Chromophore (lys-tyr-gly)?
The InChIKey is WMFQEYFPYHFWRF-GFAPJHNFSA-N. The full InChI is InChI=1S/C17H22N4O4/c18-8-2-1-3-13(19)16-20-14(17(25)21(16)10-15(23)24)9-11-4-6-12(22)7-5-11/h4-7,9,13,22H,1-3,8,10,18-19H2,(H,23,24)/b14-9-/t13-/m0/s1.
What are the key properties of Chromophore (lys-tyr-gly)?
Chromophore (lys-tyr-gly) has a molecular weight of 346.40 g/mol, XLogP of -2.30, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Chromophore (lys-tyr-gly) is sourced from PubChem (CID 49866823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).