(2R)-4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid

C19H23N3O5 — CID 7591185

IUPAC(2R)-4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid
SMILESCOc1ccccc1NCCN[C@H](CC(=O)Nc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C19H23N3O5/c1-27-17-5-3-2-4-15(17)20-10-11-21-16(19(25)26)12-18(24)22-13-6-8-14(23)9-7-13/h2-9,16,20-21,23H,10-12H2,1H3,(H,22,24)(H,25,26)/t16-/m1/s1
InChIKeyXHLUJPISKUWZAY-MRXNPFEDSA-N
MW373.41 g/mol
LogP1.88
Rot. Bonds10

About (2R)-4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid

(2R)-4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid (PubChem CID 7591185) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is (2R)-4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid
PubChem CID7591185
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name(2R)-4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid
SMILESCOc1ccccc1NCCN[C@H](CC(=O)Nc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C19H23N3O5/c1-27-17-5-3-2-4-15(17)20-10-11-21-16(19(25)26)12-18(24)22-13-6-8-14(23)9-7-13/h2-9,16,20-21,23H,10-12H2,1H3,(H,22,24)(H,25,26)/t16-/m1/s1
InChIKeyXHLUJPISKUWZAY-MRXNPFEDSA-N
XLogP1.88
TPSA119.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid
CID 16803526
(2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 30628649
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 3359974
(2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 40746579
(2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591170
(2R)-4-(4-anilinoanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid
CID 7591377
N-[4-[[2-(2-methoxyanilino)acetyl]amino]phenyl]-3-methylbutanamide
CID 54817342
(2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 41397604
4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 18858300
(2R)-2-(3-imidazol-1-ylpropylamino)-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 40746574
2-(2-methoxyanilino)-N-phenylacetamide
CID 7636827
(2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 40744603

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid (CID 7591185) is (2R)-4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid is COc1ccccc1NCCN[C@H](CC(=O)Nc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2R)-4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid?
The InChIKey is XHLUJPISKUWZAY-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-27-17-5-3-2-4-15(17)20-10-11-21-16(19(25)26)12-18(24)22-13-6-8-14(23)9-7-13/h2-9,16,20-21,23H,10-12H2,1H3,(H,22,24)(H,25,26)/t16-/m1/s1.
What are the key properties of (2R)-4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid?
(2R)-4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid has a molecular weight of 373.41 g/mol, XLogP of 1.88, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 7591185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).