(E)-2-amino-3-(4-methyl-3-pyridinyl)prop-2-enoic acid

C9H10N2O2 — CID 104830952

IUPAC(E)-2-amino-3-(4-methyl-3-pyridinyl)prop-2-enoic acid
SMILESCc1ccncc1/C=C(/N)C(=O)O
InChIInChI=1S/C9H10N2O2/c1-6-2-3-11-5-7(6)4-8(10)9(12)13/h2-5H,10H2,1H3,(H,12,13)/b8-4+
InChIKeyPRNANUAVKXKTCA-XBXARRHUSA-N
MW178.19 g/mol
LogP0.77
Rot. Bonds2

About (E)-2-amino-3-(4-methyl-3-pyridinyl)prop-2-enoic acid

(E)-2-amino-3-(4-methyl-3-pyridinyl)prop-2-enoic acid (PubChem CID 104830952) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is (E)-2-amino-3-(4-methyl-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-(4-methyl-3-pyridinyl)prop-2-enoic acid
PubChem CID104830952
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name(E)-2-amino-3-(4-methyl-3-pyridinyl)prop-2-enoic acid
SMILESCc1ccncc1/C=C(/N)C(=O)O
InChIInChI=1S/C9H10N2O2/c1-6-2-3-11-5-7(6)4-8(10)9(12)13/h2-5H,10H2,1H3,(H,12,13)/b8-4+
InChIKeyPRNANUAVKXKTCA-XBXARRHUSA-N
XLogP0.77
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-amino-3-(4-methyl-3-pyridinyl)prop-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

3-[(1E)-2-ethenylpenta-1,4-dienyl]-4-methylpyridine
CID 134566553
(NZ)-N-[(4-methyl-3-pyridinyl)methylidene]hydroxylamine
CID 5355244
(E)-N,3-dimethyl-4-(4-methyl-3-pyridinyl)but-3-en-2-amine
CID 103092887
4-methyl-3-[(E)-2-(4-methyl-1H-pyrazol-5-yl)prop-1-enyl]pyridine
CID 143600723
2-(4-methyl-3-pyridinyl)butanamide
CID 67406036
2-amino-2-(4-methyl-3-pyridinyl)propanoic acid
CID 55292841
(4-methyl-3-pyridinyl)methanimine
CID 89161625
4-[(E)-2-phenylprop-1-enyl]pyridine-3-carboxamide
CID 13464007
1-(4-methyl-3-pyridinyl)prop-2-en-1-one
CID 112704889
4-methylpyridine-3-carbonyl chloride
CID 22386188
4-methyl-3-[(Z)-3-methylidenepent-1-enyl]pyridine
CID 145372695
2-methyl-3-(4-methyl-3-pyridinyl)butanoic acid
CID 81008054

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-(4-methyl-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-(4-methyl-3-pyridinyl)prop-2-enoic acid (CID 104830952) is (E)-2-amino-3-(4-methyl-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-(4-methyl-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-(4-methyl-3-pyridinyl)prop-2-enoic acid is Cc1ccncc1/C=C(/N)C(=O)O.
What is the InChIKey of (E)-2-amino-3-(4-methyl-3-pyridinyl)prop-2-enoic acid?
The InChIKey is PRNANUAVKXKTCA-XBXARRHUSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-6-2-3-11-5-7(6)4-8(10)9(12)13/h2-5H,10H2,1H3,(H,12,13)/b8-4+.
What are the key properties of (E)-2-amino-3-(4-methyl-3-pyridinyl)prop-2-enoic acid?
(E)-2-amino-3-(4-methyl-3-pyridinyl)prop-2-enoic acid has a molecular weight of 178.19 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-(4-methyl-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 104830952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).