5-amino-2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]propanoylamino]-5-oxopentanoic acid

C23H27N5O6 — CID 58071578

IUPAC5-amino-2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]propanoylamino]-5-oxopentanoic acid
SMILESCN(C)/N=N/c1ccc(C(=O)c2ccc(OCCC(=O)NC(CCC(N)=O)C(=O)O)cc2)cc1
InChIInChI=1S/C23H27N5O6/c1-28(2)27-26-17-7-3-15(4-8-17)22(31)16-5-9-18(10-6-16)34-14-13-21(30)25-19(23(32)33)11-12-20(24)29/h3-10,19H,11-14H2,1-2H3,(H2,24,29)(H,25,30)(H,32,33)/b27-26+
InChIKeyIIFPJDUHVBHHKK-CYYJNZCTSA-N
MW469.50 g/mol
LogP2.08
Rot. Bonds13

About 5-amino-2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]propanoylamino]-5-oxopentanoic acid

5-amino-2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]propanoylamino]-5-oxopentanoic acid (PubChem CID 58071578) has the molecular formula C23H27N5O6 and a molecular weight of 469.50 g/mol. Its IUPAC name is 5-amino-2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]propanoylamino]-5-oxopentanoic acid
PubChem CID58071578
Molecular FormulaC23H27N5O6
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC Name5-amino-2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]propanoylamino]-5-oxopentanoic acid
SMILESCN(C)/N=N/c1ccc(C(=O)c2ccc(OCCC(=O)NC(CCC(N)=O)C(=O)O)cc2)cc1
InChIInChI=1S/C23H27N5O6/c1-28(2)27-26-17-7-3-15(4-8-17)22(31)16-5-9-18(10-6-16)34-14-13-21(30)25-19(23(32)33)11-12-20(24)29/h3-10,19H,11-14H2,1-2H3,(H2,24,29)(H,25,30)(H,32,33)/b27-26+
InChIKeyIIFPJDUHVBHHKK-CYYJNZCTSA-N
XLogP2.08
TPSA163.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[3-(4-methylphenoxy)propanoylamino]-5-oxopentanoic acid
CID 108789938
5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid
CID 89471609
2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]-2-oxopropyl]butanedioic acid
CID 58071579
(2S)-5-amino-5-oxo-2-(3-propoxypropanoylamino)pentanoic acid
CID 55104203
(2R)-5-amino-5-oxo-2-(3-propoxypropanoylamino)pentanoic acid
CID 107830090
2-[3-(4-methoxyphenoxy)propanoylamino]pentanoic acid
CID 43630645
(2S)-2-[[[(4-carbamoylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioic acid
CID 71449718
2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid
CID 71536965
4-amino-2-[3-(4-chlorophenoxy)propanoylamino]-4-oxobutanoic acid
CID 108802876
2-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]octanoic acid
CID 70811461
(2S)-5-amino-2-(3-ethoxypropanoylamino)-5-oxopentanoic acid
CID 62591193
(2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid
CID 107144586

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]propanoylamino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]propanoylamino]-5-oxopentanoic acid (CID 58071578) is 5-amino-2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]propanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]propanoylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]propanoylamino]-5-oxopentanoic acid is CN(C)/N=N/c1ccc(C(=O)c2ccc(OCCC(=O)NC(CCC(N)=O)C(=O)O)cc2)cc1.
What is the InChIKey of 5-amino-2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]propanoylamino]-5-oxopentanoic acid?
The InChIKey is IIFPJDUHVBHHKK-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H27N5O6/c1-28(2)27-26-17-7-3-15(4-8-17)22(31)16-5-9-18(10-6-16)34-14-13-21(30)25-19(23(32)33)11-12-20(24)29/h3-10,19H,11-14H2,1-2H3,(H2,24,29)(H,25,30)(H,32,33)/b27-26+.
What are the key properties of 5-amino-2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]propanoylamino]-5-oxopentanoic acid?
5-amino-2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]propanoylamino]-5-oxopentanoic acid has a molecular weight of 469.50 g/mol, XLogP of 2.08, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 58071578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).