3-(6-methylcyclohexa-1,3-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid

C13H17NO3 — CID 126747901

IUPAC3-(6-methylcyclohexa-1,3-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid
SMILESC=CC(=O)NC(CC1=CC=CCC1C)C(=O)O
InChIInChI=1S/C13H17NO3/c1-3-12(15)14-11(13(16)17)8-10-7-5-4-6-9(10)2/h3-5,7,9,11H,1,6,8H2,2H3,(H,14,15)(H,16,17)
InChIKeyJNDIZPBMOOSENC-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.65
Rot. Bonds5

About 3-(6-methylcyclohexa-1,3-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid

3-(6-methylcyclohexa-1,3-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid (PubChem CID 126747901) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-(6-methylcyclohexa-1,3-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid.

Molecular Properties

Compound Name3-(6-methylcyclohexa-1,3-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid
PubChem CID126747901
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-(6-methylcyclohexa-1,3-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid
SMILESC=CC(=O)NC(CC1=CC=CCC1C)C(=O)O
InChIInChI=1S/C13H17NO3/c1-3-12(15)14-11(13(16)17)8-10-7-5-4-6-9(10)2/h3-5,7,9,11H,1,6,8H2,2H3,(H,14,15)(H,16,17)
InChIKeyJNDIZPBMOOSENC-UHFFFAOYSA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(6-methylcyclohexa-1,3-dien-1-yl)-2-(prop-2-enoylamino)propanoic 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

2-amino-3-(6-methylcyclohexa-1,3-dien-1-yl)propanoic acid
CID 149153499
(2S)-3-(2-ethylphenyl)-2-(prop-2-enoylamino)propanoic acid
CID 67680227
2-(prop-2-enoylamino)pentanoic acid
CID 18798141
(2S)-3-(4-hydroxy-2-methylphenyl)-2-(prop-2-enoylamino)propanoic acid
CID 141246345
(2S)-3-(1-aminocyclohexa-2,4-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid
CID 157157210
(2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate
CID 171060630
(2S)-5-(dimethylamino)-2-(prop-2-enoylamino)pentanoic acid
CID 54422723
(2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane
CID 90969843
N-[2-(cyclopenta-1,3-dien-1-ylamino)ethyl]prop-2-enamide
CID 102339200
(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
CID 54470375
(2R)-3-(acetamidomethylsulfanyl)-2-(prop-2-enoylamino)propanoic acid
CID 154389821
2,6-bis(prop-2-enoylamino)hexanoic acid
CID 156696069

Frequently Asked Questions

What is the IUPAC name of 3-(6-methylcyclohexa-1,3-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid?
The IUPAC name of 3-(6-methylcyclohexa-1,3-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid (CID 126747901) is 3-(6-methylcyclohexa-1,3-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid.
What is the SMILES notation for 3-(6-methylcyclohexa-1,3-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid?
The canonical SMILES for 3-(6-methylcyclohexa-1,3-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid is C=CC(=O)NC(CC1=CC=CCC1C)C(=O)O.
What is the InChIKey of 3-(6-methylcyclohexa-1,3-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid?
The InChIKey is JNDIZPBMOOSENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-12(15)14-11(13(16)17)8-10-7-5-4-6-9(10)2/h3-5,7,9,11H,1,6,8H2,2H3,(H,14,15)(H,16,17).
What are the key properties of 3-(6-methylcyclohexa-1,3-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid?
3-(6-methylcyclohexa-1,3-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylcyclohexa-1,3-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid is sourced from PubChem (CID 126747901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).