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

C20H24N4O4 — CID 7422087

IUPAC(2R)-2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
SMILESCOCCCN[C@H](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+/t18-/m1/s1
InChIKeyPRTGFJCXPROHHV-IUBFCHALSA-N
MW384.44 g/mol
LogP3.51
Rot. Bonds11

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

(2R)-2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid (PubChem CID 7422087) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is (2R)-2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
PubChem CID7422087
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name(2R)-2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
SMILESCOCCCN[C@H](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+/t18-/m1/s1
InChIKeyPRTGFJCXPROHHV-IUBFCHALSA-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

methyl 4-oxo-4-({4-[(E)-phenyldiazenyl]phenyl}amino)butanoate
CID 3109089
2-(benzylamino)-3-[(2-ethylphenyl)carbamoyl]propanoic Acid
CID 3932482
4-[(4-Morpholin-4-ylphenyl)amino]-4-oxobutanoic acid
CID 3245854
4-(4-Fluoroanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid
CID 3364462
(Z)-2-(dimethylamino)-4-oxo-4-((4-(phenyldiazenyl)phenyl)amino)butanoic acid
CID 18581015
(Z)-2-((3-morpholinopropyl)amino)-4-oxo-4-((4-(phenyldiazenyl)phenyl)amino)butanoic acid
CID 18581022
4-((2,4-Difluorophenyl)amino)-2-morpholino-4-oxobutanoic acid
CID 18581122
4-Oxo-2-(phenethylamino)-4-(p-tolylamino)butanoic acid
CID 4610688
2-(Dimethylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid
CID 4749319
2-(Benzylamino)-4-(4-ethylanilino)-4-oxobutanoic acid
CID 5093466
2-((3-Morpholinopropyl)amino)-4-oxo-4-((4-(phenylamino)phenyl)amino)butanoic acid
CID 16803535
2-((6-Aminohexyl)amino)-4-oxo-4-(phenylamino)butanoic acid
CID 18580959

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?
The IUPAC name of (2R)-2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid (CID 7422087) is (2R)-2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid.
What is the SMILES notation for (2R)-2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?
The canonical SMILES for (2R)-2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid is COCCCN[C@H](CC(=O)Nc1ccc(/N=N/c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?
The InChIKey is PRTGFJCXPROHHV-IUBFCHALSA-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+/t18-/m1/s1.
What are the key properties of (2R)-2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?
(2R)-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 (2R)-2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid is sourced from PubChem (CID 7422087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).