(2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid

C14H15N3O4 — CID 135929337

IUPAC(2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCOc1ccc(O)c(/C=N/[C@@H](Cc2cnc[nH]2)C(=O)O)c1
InChIInChI=1S/C14H15N3O4/c1-21-11-2-3-13(18)9(4-11)6-16-12(14(19)20)5-10-7-15-8-17-10/h2-4,6-8,12,18H,5H2,1H3,(H,15,17)(H,19,20)/b16-6+/t12-/m0/s1
InChIKeyHIPIWNVHNVOURY-RVWHDZECSA-N
MW289.29 g/mol
LogP1.24
Rot. Bonds6

About (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 135929337) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID135929337
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name(2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCOc1ccc(O)c(/C=N/[C@@H](Cc2cnc[nH]2)C(=O)O)c1
InChIInChI=1S/C14H15N3O4/c1-21-11-2-3-13(18)9(4-11)6-16-12(14(19)20)5-10-7-15-8-17-10/h2-4,6-8,12,18H,5H2,1H3,(H,15,17)(H,19,20)/b16-6+/t12-/m0/s1
InChIKeyHIPIWNVHNVOURY-RVWHDZECSA-N
XLogP1.24
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 136740404
(2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 135508465
(2S)-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 136740405
(2S)-2-[(2-hydroxy-4-methoxyphenyl)methylideneamino]-4-methylpentanoic acid
CID 135937367
methyl (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 136720721
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 697445
2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135817975
copper;(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 137349128
2-[(1-hydroxy-1-phenylpropan-2-yl)iminomethyl]-4-methoxyphenol
CID 136861221
2-[[4-(diethylamino)phenyl]diazenyl]-3-(1H-imidazol-5-yl)propanoic acid
CID 12059558
2-[(2-hydroxy-5-sulfophenyl)methylideneamino]-3-phenylpropanoic acid
CID 136719290
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;hydrate
CID 139085490

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 135929337) is (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid is COc1ccc(O)c(/C=N/[C@@H](Cc2cnc[nH]2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is HIPIWNVHNVOURY-RVWHDZECSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-21-11-2-3-13(18)9(4-11)6-16-12(14(19)20)5-10-7-15-8-17-10/h2-4,6-8,12,18H,5H2,1H3,(H,15,17)(H,19,20)/b16-6+/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 289.29 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 135929337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).