4-(2-hydroxy-5-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid

C14H18N2O4 — CID 18581186

IUPAC4-(2-hydroxy-5-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)Nc1cc(C)ccc1O)C(=O)O
InChIInChI=1S/C14H18N2O4/c1-3-6-15-11(14(19)20)8-13(18)16-10-7-9(2)4-5-12(10)17/h3-5,7,11,15,17H,1,6,8H2,2H3,(H,16,18)(H,19,20)
InChIKeyRZZWXHINVARHBF-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.26
Rot. Bonds7

About 4-(2-hydroxy-5-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid

4-(2-hydroxy-5-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid (PubChem CID 18581186) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-(2-hydroxy-5-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-hydroxy-5-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
PubChem CID18581186
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-(2-hydroxy-5-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)Nc1cc(C)ccc1O)C(=O)O
InChIInChI=1S/C14H18N2O4/c1-3-6-15-11(14(19)20)8-13(18)16-10-7-9(2)4-5-12(10)17/h3-5,7,11,15,17H,1,6,8H2,2H3,(H,16,18)(H,19,20)
InChIKeyRZZWXHINVARHBF-UHFFFAOYSA-N
XLogP1.26
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid
CID 41397718
(2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid
CID 7592075
(2R)-4-(2-bromoanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 7592139
4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 576733
(2R)-4-(2-methoxycarbonylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 7592253
(2R)-4-(2,5-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 749008
N,N'-bis(2-hydroxy-5-methylphenyl)-2-methylpentanediamide
CID 20778624
methyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate
CID 53375446
4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 18581106
(2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid
CID 7593018
3-(4-aminophenyl)-N-(2-hydroxy-5-methylphenyl)butanamide
CID 104502828
(2S)-2-(benzylamino)-4-(5-chloro-2-hydroxyanilino)-4-oxobutanoic acid
CID 41397676

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-5-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid?
The IUPAC name of 4-(2-hydroxy-5-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid (CID 18581186) is 4-(2-hydroxy-5-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid.
What is the SMILES notation for 4-(2-hydroxy-5-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid?
The canonical SMILES for 4-(2-hydroxy-5-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid is C=CCNC(CC(=O)Nc1cc(C)ccc1O)C(=O)O.
What is the InChIKey of 4-(2-hydroxy-5-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid?
The InChIKey is RZZWXHINVARHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-3-6-15-11(14(19)20)8-13(18)16-10-7-9(2)4-5-12(10)17/h3-5,7,11,15,17H,1,6,8H2,2H3,(H,16,18)(H,19,20).
What are the key properties of 4-(2-hydroxy-5-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid?
4-(2-hydroxy-5-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.26, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-5-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 18581186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).