3-amino-3-[4-[[4-[(2E)-2-cyclopropyl-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid

C22H26N2O5 — CID 88581470

IUPAC3-amino-3-[4-[[4-[(2E)-2-cyclopropyl-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESCO/N=C(/COc1ccc(COc2ccc(C(N)CC(=O)O)cc2)cc1)C1CC1
InChIInChI=1S/C22H26N2O5/c1-27-24-21(17-4-5-17)14-29-18-8-2-15(3-9-18)13-28-19-10-6-16(7-11-19)20(23)12-22(25)26/h2-3,6-11,17,20H,4-5,12-14,23H2,1H3,(H,25,26)/b24-21-
InChIKeyMDQJFUOUTVFFPO-FLFQWRMESA-N
MW398.46 g/mol
LogP3.53
Rot. Bonds11

About 3-amino-3-[4-[[4-[(2E)-2-cyclopropyl-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid

3-amino-3-[4-[[4-[(2E)-2-cyclopropyl-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 88581470) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-amino-3-[4-[[4-[(2E)-2-cyclopropyl-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[4-[[4-[(2E)-2-cyclopropyl-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid
PubChem CID88581470
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name3-amino-3-[4-[[4-[(2E)-2-cyclopropyl-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESCO/N=C(/COc1ccc(COc2ccc(C(N)CC(=O)O)cc2)cc1)C1CC1
InChIInChI=1S/C22H26N2O5/c1-27-24-21(17-4-5-17)14-29-18-8-2-15(3-9-18)13-28-19-10-6-16(7-11-19)20(23)12-22(25)26/h2-3,6-11,17,20H,4-5,12-14,23H2,1H3,(H,25,26)/b24-21-
InChIKeyMDQJFUOUTVFFPO-FLFQWRMESA-N
XLogP3.53
TPSA103.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-amino-3-[4-[[4-[(2E)-2-cyclopropyl-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 88582976
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid
CID 56639772
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid
CID 88581379
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
methyl 3-cyclopropyl-3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
CID 123869827
(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24832880
(3R)-3-amino-3-(4-propoxyphenyl)propanoic acid
CID 2060966
(3R)-3-amino-3-[4-(2-methylpropoxy)phenyl]propanoic acid
CID 776432
3-cyano-3-[4-[[4-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640072
2-[4-[[4-[[(Z)-N-methoxy-C-phenylcarbonimidoyl]oxymethyl]phenyl]methoxy]phenoxy]acetic acid
CID 56639844
3-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 82366864
methyl 3-cyclopropyl-3-[4-[[4-[2-methoxyimino-2-(3-methylphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate
CID 123706931

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-[[4-[(2E)-2-cyclopropyl-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[4-[[4-[(2E)-2-cyclopropyl-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid (CID 88581470) is 3-amino-3-[4-[[4-[(2E)-2-cyclopropyl-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[4-[[4-[(2E)-2-cyclopropyl-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[4-[[4-[(2E)-2-cyclopropyl-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid is CO/N=C(/COc1ccc(COc2ccc(C(N)CC(=O)O)cc2)cc1)C1CC1.
What is the InChIKey of 3-amino-3-[4-[[4-[(2E)-2-cyclopropyl-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is MDQJFUOUTVFFPO-FLFQWRMESA-N. The full InChI is InChI=1S/C22H26N2O5/c1-27-24-21(17-4-5-17)14-29-18-8-2-15(3-9-18)13-28-19-10-6-16(7-11-19)20(23)12-22(25)26/h2-3,6-11,17,20H,4-5,12-14,23H2,1H3,(H,25,26)/b24-21-.
What are the key properties of 3-amino-3-[4-[[4-[(2E)-2-cyclopropyl-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid?
3-amino-3-[4-[[4-[(2E)-2-cyclopropyl-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 398.46 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-[[4-[(2E)-2-cyclopropyl-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 88581470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).