3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid

C15H20N2O3 — CID 82326878

IUPAC3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)CC(=O)NCc1ccccc1
InChIInChI=1S/C15H20N2O3/c1-2-9-17(10-8-15(19)20)12-14(18)16-11-13-6-4-3-5-7-13/h2-7H,1,8-12H2,(H,16,18)(H,19,20)
InChIKeyBPHQDZWOHXGKSL-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.27
Rot. Bonds9

About 3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid

3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid (PubChem CID 82326878) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
PubChem CID82326878
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)CC(=O)NCc1ccccc1
InChIInChI=1S/C15H20N2O3/c1-2-9-17(10-8-15(19)20)12-14(18)16-11-13-6-4-3-5-7-13/h2-7H,1,8-12H2,(H,16,18)(H,19,20)
InChIKeyBPHQDZWOHXGKSL-UHFFFAOYSA-N
XLogP1.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]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-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79275689
3-[[2-(benzylamino)-2-oxoethyl]-(2-hydroxypropyl)amino]propanoic acid
CID 82326877
3-[[2-(2-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326624
2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid
CID 102214545
N-benzyl-2-(diethylamino)acetamide
CID 969777
6-(benzylamino)-6-oxohexanoic acid
CID 43529432
3-[[2-(2-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326650
3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326611
N-benzyl-2-[ethyl(propyl)amino]acetamide
CID 142231835
2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79276164
1-amino-3-benzyl-1-prop-2-enylurea
CID 57428112
3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid
CID 82328005

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid?
The IUPAC name of 3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid (CID 82326878) is 3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid?
The canonical SMILES for 3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid is C=CCN(CCC(=O)O)CC(=O)NCc1ccccc1.
What is the InChIKey of 3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid?
The InChIKey is BPHQDZWOHXGKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-9-17(10-8-15(19)20)12-14(18)16-11-13-6-4-3-5-7-13/h2-7H,1,8-12H2,(H,16,18)(H,19,20).
What are the key properties of 3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid?
3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid is sourced from PubChem (CID 82326878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).