3-[5-(4-amino-3-methanimidoylphenyl)-2-chloro-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid

C21H26ClN3O2 — CID 89129658

IUPAC3-[5-(4-amino-3-methanimidoylphenyl)-2-chloro-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid
SMILES[H]/N=C/c1cc(-c2cc(CCC(=O)O)c(Cl)cc2N(C)CC(C)C)ccc1N
InChIInChI=1S/C21H26ClN3O2/c1-13(2)12-25(3)20-10-18(22)15(5-7-21(26)27)9-17(20)14-4-6-19(24)16(8-14)11-23/h4,6,8-11,13,23H,5,7,12,24H2,1-3H3,(H,26,27)/b23-11+
InChIKeyHUHYDVDSEFAVGO-FOKLQQMPSA-N
MW387.91 g/mol
LogP4.70
Rot. Bonds8

About 3-[5-(4-amino-3-methanimidoylphenyl)-2-chloro-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid

3-[5-(4-amino-3-methanimidoylphenyl)-2-chloro-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid (PubChem CID 89129658) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 3-[5-(4-amino-3-methanimidoylphenyl)-2-chloro-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-amino-3-methanimidoylphenyl)-2-chloro-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid
PubChem CID89129658
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name3-[5-(4-amino-3-methanimidoylphenyl)-2-chloro-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid
SMILES[H]/N=C/c1cc(-c2cc(CCC(=O)O)c(Cl)cc2N(C)CC(C)C)ccc1N
InChIInChI=1S/C21H26ClN3O2/c1-13(2)12-25(3)20-10-18(22)15(5-7-21(26)27)9-17(20)14-4-6-19(24)16(8-14)11-23/h4,6,8-11,13,23H,5,7,12,24H2,1-3H3,(H,26,27)/b23-11+
InChIKeyHUHYDVDSEFAVGO-FOKLQQMPSA-N
XLogP4.70
TPSA90.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-amino-3-methanimidoylphenyl)-2-chloro-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[5-(4-amino-3-methanimidoylphenyl)-2-chloro-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid (CID 89129658) is 3-[5-(4-amino-3-methanimidoylphenyl)-2-chloro-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[5-(4-amino-3-methanimidoylphenyl)-2-chloro-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[5-(4-amino-3-methanimidoylphenyl)-2-chloro-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid is [H]/N=C/c1cc(-c2cc(CCC(=O)O)c(Cl)cc2N(C)CC(C)C)ccc1N.
What is the InChIKey of 3-[5-(4-amino-3-methanimidoylphenyl)-2-chloro-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid?
The InChIKey is HUHYDVDSEFAVGO-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-13(2)12-25(3)20-10-18(22)15(5-7-21(26)27)9-17(20)14-4-6-19(24)16(8-14)11-23/h4,6,8-11,13,23H,5,7,12,24H2,1-3H3,(H,26,27)/b23-11+.
What are the key properties of 3-[5-(4-amino-3-methanimidoylphenyl)-2-chloro-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid?
3-[5-(4-amino-3-methanimidoylphenyl)-2-chloro-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid has a molecular weight of 387.91 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-amino-3-methanimidoylphenyl)-2-chloro-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 89129658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).