2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid

C20H24N4O4 — CID 18581017

IUPAC2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
SMILESCOCCCNC(CC(=O)Nc1ccc(/N=N/c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H24N4O4/c1-28-13-5-12-21-18(20(26)27)14-19(25)22-15-8-10-17(11-9-15)24-23-16-6-3-2-4-7-16/h2-4,6-11,18,21H,5,12-14H2,1H3,(H,22,25)(H,26,27)/b24-23+
InChIKeyPRTGFJCXPROHHV-WCWDXBQESA-N
MW384.44 g/mol
LogP3.51
Rot. Bonds11

About 2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid

2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid (PubChem CID 18581017) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid.

Molecular Properties

Compound Name2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
PubChem CID18581017
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
SMILESCOCCCNC(CC(=O)Nc1ccc(/N=N/c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H24N4O4/c1-28-13-5-12-21-18(20(26)27)14-19(25)22-15-8-10-17(11-9-15)24-23-16-6-3-2-4-7-16/h2-4,6-11,18,21H,5,12-14H2,1H3,(H,22,25)(H,26,27)/b24-23+
InChIKeyPRTGFJCXPROHHV-WCWDXBQESA-N
XLogP3.51
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 7422087
(2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 7591444
4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18581206
(2R)-2-(3-methoxypropylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7422315
(2R)-4-(4-anilinoanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid
CID 7591377
(2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 7025341
4-(3-fluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18886225
(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7591355
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
3-methyl-N-(4-phenyldiazenylphenyl)butanamide
CID 4650351
(2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591100
4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
CID 18581013

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?
The IUPAC name of 2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid (CID 18581017) is 2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid.
What is the SMILES notation for 2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?
The canonical SMILES for 2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid is COCCCNC(CC(=O)Nc1ccc(/N=N/c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?
The InChIKey is PRTGFJCXPROHHV-WCWDXBQESA-N. The full InChI is InChI=1S/C20H24N4O4/c1-28-13-5-12-21-18(20(26)27)14-19(25)22-15-8-10-17(11-9-15)24-23-16-6-3-2-4-7-16/h2-4,6-11,18,21H,5,12-14H2,1H3,(H,22,25)(H,26,27)/b24-23+.
What are the key properties of 2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?
2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid has a molecular weight of 384.44 g/mol, XLogP of 3.51, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid is sourced from PubChem (CID 18581017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).