(2S)-4-(4-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate

C13H18N2O5 — CID 7591159

IUPAC(2S)-4-(4-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
SMILESC[C@@H](O)C[NH2+][C@@H](CC(=O)Nc1ccc(O)cc1)C(=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-8(16)7-14-11(13(19)20)6-12(18)15-9-2-4-10(17)5-3-9/h2-5,8,11,14,16-17H,6-7H2,1H3,(H,15,18)(H,19,20)/t8-,11+/m1/s1
InChIKeyANWCYNOKBDOITC-KCJUWKMLSA-N
MW282.30 g/mol
LogP-2.22
Rot. Bonds7

About (2S)-4-(4-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate

(2S)-4-(4-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate (PubChem CID 7591159) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2S)-4-(4-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(4-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
PubChem CID7591159
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(2S)-4-(4-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
SMILESC[C@@H](O)C[NH2+][C@@H](CC(=O)Nc1ccc(O)cc1)C(=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-8(16)7-14-11(13(19)20)6-12(18)15-9-2-4-10(17)5-3-9/h2-5,8,11,14,16-17H,6-7H2,1H3,(H,15,18)(H,19,20)/t8-,11+/m1/s1
InChIKeyANWCYNOKBDOITC-KCJUWKMLSA-N
XLogP-2.22
TPSA126.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-2.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
CID 7591646
(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(3-methylanilino)-4-oxobutanoate
CID 7165983
(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate
CID 7590886
(2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate
CID 7591522
(2S)-4-(2-cyanoanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
CID 7592436
N-(4-hydroxyphenyl)-3-methylbutanamide
CID 836029
(2R)-2-(dimethylazaniumyl)-4-(4-hydroxyanilino)-4-oxobutanoate
CID 7166155
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate
CID 7590900
(2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591364
(2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate
CID 2205408
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate
CID 7590978

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate?
The IUPAC name of (2S)-4-(4-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate (CID 7591159) is (2S)-4-(4-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(4-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate?
The canonical SMILES for (2S)-4-(4-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate is C[C@@H](O)C[NH2+][C@@H](CC(=O)Nc1ccc(O)cc1)C(=O)[O-].
What is the InChIKey of (2S)-4-(4-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate?
The InChIKey is ANWCYNOKBDOITC-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-8(16)7-14-11(13(19)20)6-12(18)15-9-2-4-10(17)5-3-9/h2-5,8,11,14,16-17H,6-7H2,1H3,(H,15,18)(H,19,20)/t8-,11+/m1/s1.
What are the key properties of (2S)-4-(4-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate?
(2S)-4-(4-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate has a molecular weight of 282.30 g/mol, XLogP of -2.22, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate is sourced from PubChem (CID 7591159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).