2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic acid

C12H22N2O3 — CID 103262485

IUPAC2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic acid
SMILESCCC(=CCNC(C)C(=O)NC(C)C)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-5-10(12(16)17)6-7-13-9(4)11(15)14-8(2)3/h6,8-9,13H,5,7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyFXQPMNYFIKXVOB-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.91
Rot. Bonds7

About 2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic acid

2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic acid (PubChem CID 103262485) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic acid
PubChem CID103262485
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic acid
SMILESCCC(=CCNC(C)C(=O)NC(C)C)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-5-10(12(16)17)6-7-13-9(4)11(15)14-8(2)3/h6,8-9,13H,5,7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyFXQPMNYFIKXVOB-UHFFFAOYSA-N
XLogP0.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic 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-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid
CID 103249952
2-ethyl-4-(3-methylbutan-2-ylamino)but-2-enoic acid
CID 103230423
N-propan-2-yl-2-(prop-2-enylamino)propanamide
CID 43084813
2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid
CID 103254042
(Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid
CID 103248445
5-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]pentanoic acid
CID 103262467
(Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid
CID 103267729
2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid
CID 43466197
2-ethyl-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoic acid
CID 103256167
(Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid
CID 103257200
(Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid
CID 103253623
2-ethyl-4-[(2-hydroxy-3-methylbutyl)amino]but-2-enoic acid
CID 103264267

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic acid (CID 103262485) is 2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic acid is CCC(=CCNC(C)C(=O)NC(C)C)C(=O)O.
What is the InChIKey of 2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic acid?
The InChIKey is FXQPMNYFIKXVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-10(12(16)17)6-7-13-9(4)11(15)14-8(2)3/h6,8-9,13H,5,7H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic acid?
2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic acid is sourced from PubChem (CID 103262485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).