(2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid

C19H22N4O4 — CID 7591444

IUPAC(2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
SMILESO=C(C[C@H](NCCCO)C(=O)O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C19H22N4O4/c24-12-4-11-20-17(19(26)27)13-18(25)21-14-7-9-16(10-8-14)23-22-15-5-2-1-3-6-15/h1-3,5-10,17,20,24H,4,11-13H2,(H,21,25)(H,26,27)/b23-22+/t17-/m0/s1
InChIKeyBSOQQEWSEPKCKX-AWZKZOKMSA-N
MW370.41 g/mol
LogP2.86
Rot. Bonds10

About (2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid

(2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid (PubChem CID 7591444) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is (2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
PubChem CID7591444
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name(2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
SMILESO=C(C[C@H](NCCCO)C(=O)O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C19H22N4O4/c24-12-4-11-20-17(19(26)27)13-18(25)21-14-7-9-16(10-8-14)23-22-15-5-2-1-3-6-15/h1-3,5-10,17,20,24H,4,11-13H2,(H,21,25)(H,26,27)/b23-22+/t17-/m0/s1
InChIKeyBSOQQEWSEPKCKX-AWZKZOKMSA-N
XLogP2.86
TPSA123.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.86
H-Bond Donors ≤ 54
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
2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 18581017
(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7591355
(2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7422377
4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 3360115
4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid
CID 27331834
(2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7592493
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
3-methyl-N-(4-phenyldiazenylphenyl)butanamide
CID 4650351
4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
CID 18581013
(2R)-4-(2-cyanoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7246411
(2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591170

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?
The IUPAC name of (2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid (CID 7591444) is (2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid.
What is the SMILES notation for (2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?
The canonical SMILES for (2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid is O=C(C[C@H](NCCCO)C(=O)O)Nc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of (2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?
The InChIKey is BSOQQEWSEPKCKX-AWZKZOKMSA-N. The full InChI is InChI=1S/C19H22N4O4/c24-12-4-11-20-17(19(26)27)13-18(25)21-14-7-9-16(10-8-14)23-22-15-5-2-1-3-6-15/h1-3,5-10,17,20,24H,4,11-13H2,(H,21,25)(H,26,27)/b23-22+/t17-/m0/s1.
What are the key properties of (2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?
(2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid has a molecular weight of 370.41 g/mol, XLogP of 2.86, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid is sourced from PubChem (CID 7591444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).