2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid

C15H19NO3 — CID 76991316

IUPAC2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCCc1ccccc1
InChIInChI=1S/C15H19NO3/c1-11(12(2)15(18)19)14(17)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8H,6,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyIOZGVUXSTSDLHG-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.16
Rot. Bonds6

About 2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid

2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid (PubChem CID 76991316) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid
PubChem CID76991316
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCCc1ccccc1
InChIInChI=1S/C15H19NO3/c1-11(12(2)15(18)19)14(17)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8H,6,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyIOZGVUXSTSDLHG-UHFFFAOYSA-N
XLogP2.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)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

(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
4-[2-(3-chlorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991414
1-ethyl-3-(3-phenylpropyl)urea
CID 11769661
N'-[(2S)-butan-2-yl]-N-(3-phenylpropyl)oxamide
CID 124506857
(Z)-4-[2-(3-methoxyphenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 107846613
3-phenylpropylurea;hydrochloride
CID 174579396
N-(3-phenylpropyl)-2-sulfanylpropanamide
CID 107023594
N'-[(3-methylphenyl)methyl]-N-(3-phenylpropyl)oxamide
CID 108984715
3-(dimethylamino)-2,2-difluoro-N-(3-phenylpropyl)propanamide
CID 166390711
N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-N'-(2-phenylethyl)oxamide
CID 16891850
(2R)-2-amino-N-(3-phenylpropyl)propanamide;hydrochloride
CID 70408513
8-phenyloctylcarbamic acid
CID 90271205

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid (CID 76991316) is 2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCCCc1ccccc1.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid?
The InChIKey is IOZGVUXSTSDLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11(12(2)15(18)19)14(17)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8H,6,9-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid?
2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid is sourced from PubChem (CID 76991316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).