(2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid

C16H22N2O3 — CID 7592075

IUPAC(2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid
SMILESC=CCN[C@@H](CC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-5-6-17-13(16(20)21)9-14(19)18-15-11(3)7-10(2)8-12(15)4/h5,7-8,13,17H,1,6,9H2,2-4H3,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyPWNGXHYPINZURQ-ZDUSSCGKSA-N
MW290.36 g/mol
LogP2.17
Rot. Bonds7

About (2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid

(2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid (PubChem CID 7592075) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid
PubChem CID7592075
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid
SMILESC=CCN[C@@H](CC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-5-6-17-13(16(20)21)9-14(19)18-15-11(3)7-10(2)8-12(15)4/h5,7-8,13,17H,1,6,9H2,2-4H3,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyPWNGXHYPINZURQ-ZDUSSCGKSA-N
XLogP2.17
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-oxo-2-(pentylamino)-4-(2,4,6-trimethylanilino)butanoic acid
CID 16800068
butanedioic acid;2-(prop-2-enylamino)-N-(2,4,6-trimethylphenyl)acetamide
CID 3078512
4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 576733
(2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid
CID 7422237
(2R)-4-(2-bromoanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 7592139
1-N,2-N,3-N-tris(2,4,6-trimethylphenyl)propane-1,2,3-tricarboxamide
CID 67992232
(2R)-4-(2-methoxycarbonylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 7592253
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
(2S)-4-oxo-2-phenyl-4-(2,4,6-trimethylanilino)butanoic acid
CID 40808566
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
(2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
CID 40649608

Frequently Asked Questions

What is the IUPAC name of (2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid?
The IUPAC name of (2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid (CID 7592075) is (2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid.
What is the SMILES notation for (2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid?
The canonical SMILES for (2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid is C=CCN[C@@H](CC(=O)Nc1c(C)cc(C)cc1C)C(=O)O.
What is the InChIKey of (2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid?
The InChIKey is PWNGXHYPINZURQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-5-6-17-13(16(20)21)9-14(19)18-15-11(3)7-10(2)8-12(15)4/h5,7-8,13,17H,1,6,9H2,2-4H3,(H,18,19)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid?
(2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid is sourced from PubChem (CID 7592075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).