4-[2-amino-5-(4-aminophenyl)-1-(3-carboxypropoxy)cyclohexa-2,4-dien-1-yl]oxybutanoic acid

C20H26N2O6 — CID 67750199

IUPAC4-[2-amino-5-(4-aminophenyl)-1-(3-carboxypropoxy)cyclohexa-2,4-dien-1-yl]oxybutanoic acid
SMILESNC1=CC=C(c2ccc(N)cc2)CC1(OCCCC(=O)O)OCCCC(=O)O
InChIInChI=1S/C20H26N2O6/c21-16-8-5-14(6-9-16)15-7-10-17(22)20(13-15,27-11-1-3-18(23)24)28-12-2-4-19(25)26/h5-10H,1-4,11-13,21-22H2,(H,23,24)(H,25,26)
InChIKeyIXDRNYLLHNOMAF-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.36
Rot. Bonds11

About 4-[2-amino-5-(4-aminophenyl)-1-(3-carboxypropoxy)cyclohexa-2,4-dien-1-yl]oxybutanoic acid

4-[2-amino-5-(4-aminophenyl)-1-(3-carboxypropoxy)cyclohexa-2,4-dien-1-yl]oxybutanoic acid (PubChem CID 67750199) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-[2-amino-5-(4-aminophenyl)-1-(3-carboxypropoxy)cyclohexa-2,4-dien-1-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-amino-5-(4-aminophenyl)-1-(3-carboxypropoxy)cyclohexa-2,4-dien-1-yl]oxybutanoic acid
PubChem CID67750199
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name4-[2-amino-5-(4-aminophenyl)-1-(3-carboxypropoxy)cyclohexa-2,4-dien-1-yl]oxybutanoic acid
SMILESNC1=CC=C(c2ccc(N)cc2)CC1(OCCCC(=O)O)OCCCC(=O)O
InChIInChI=1S/C20H26N2O6/c21-16-8-5-14(6-9-16)15-7-10-17(22)20(13-15,27-11-1-3-18(23)24)28-12-2-4-19(25)26/h5-10H,1-4,11-13,21-22H2,(H,23,24)(H,25,26)
InChIKeyIXDRNYLLHNOMAF-UHFFFAOYSA-N
XLogP2.36
TPSA145.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminophenoxy)butanoic acid
CID 14451763
6-(4-aminophenoxy)hexanoic acid
CID 3028577
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
4-[4-[(Z)-2-(4-aminophenyl)ethenyl]phenoxy]butanoic acid
CID 69438444
2-amino-1-hydroxy-5-phenylcyclohexa-2,4-diene-1-carboxylic acid;hydrochloride
CID 174448664
1,1'-biphenyl;decanedioic acid;hydrazine
CID 159076350
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
4-[4-(4-aminophenyl)phenyl]-4-hydroxybutanoic acid
CID 21437925
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
4-[5-(4-phenylphenoxy)pentoxy]aniline
CID 24833731
4-(1-methylcyclopropyl)oxybutanoic acid
CID 156904145
7-[4-(4-aminophenyl)phenoxy]-N-hydroxyheptanamide
CID 89208200

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(4-aminophenyl)-1-(3-carboxypropoxy)cyclohexa-2,4-dien-1-yl]oxybutanoic acid?
The IUPAC name of 4-[2-amino-5-(4-aminophenyl)-1-(3-carboxypropoxy)cyclohexa-2,4-dien-1-yl]oxybutanoic acid (CID 67750199) is 4-[2-amino-5-(4-aminophenyl)-1-(3-carboxypropoxy)cyclohexa-2,4-dien-1-yl]oxybutanoic acid.
What is the SMILES notation for 4-[2-amino-5-(4-aminophenyl)-1-(3-carboxypropoxy)cyclohexa-2,4-dien-1-yl]oxybutanoic acid?
The canonical SMILES for 4-[2-amino-5-(4-aminophenyl)-1-(3-carboxypropoxy)cyclohexa-2,4-dien-1-yl]oxybutanoic acid is NC1=CC=C(c2ccc(N)cc2)CC1(OCCCC(=O)O)OCCCC(=O)O.
What is the InChIKey of 4-[2-amino-5-(4-aminophenyl)-1-(3-carboxypropoxy)cyclohexa-2,4-dien-1-yl]oxybutanoic acid?
The InChIKey is IXDRNYLLHNOMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6/c21-16-8-5-14(6-9-16)15-7-10-17(22)20(13-15,27-11-1-3-18(23)24)28-12-2-4-19(25)26/h5-10H,1-4,11-13,21-22H2,(H,23,24)(H,25,26).
What are the key properties of 4-[2-amino-5-(4-aminophenyl)-1-(3-carboxypropoxy)cyclohexa-2,4-dien-1-yl]oxybutanoic acid?
4-[2-amino-5-(4-aminophenyl)-1-(3-carboxypropoxy)cyclohexa-2,4-dien-1-yl]oxybutanoic acid has a molecular weight of 390.44 g/mol, XLogP of 2.36, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(4-aminophenyl)-1-(3-carboxypropoxy)cyclohexa-2,4-dien-1-yl]oxybutanoic acid is sourced from PubChem (CID 67750199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).