2-[benzyl(prop-2-enyl)amino]propanoic acid

C13H17NO2 — CID 119134454

IUPAC2-[benzyl(prop-2-enyl)amino]propanoic acid
SMILESC=CCN(Cc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C13H17NO2/c1-3-9-14(11(2)13(15)16)10-12-7-5-4-6-8-12/h3-8,11H,1,9-10H2,2H3,(H,15,16)
InChIKeyHKLOULULLUYVSM-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.15
Rot. Bonds6

About 2-[benzyl(prop-2-enyl)amino]propanoic acid

2-[benzyl(prop-2-enyl)amino]propanoic acid (PubChem CID 119134454) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-[benzyl(prop-2-enyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[benzyl(prop-2-enyl)amino]propanoic acid
PubChem CID119134454
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-[benzyl(prop-2-enyl)amino]propanoic acid
SMILESC=CCN(Cc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C13H17NO2/c1-3-9-14(11(2)13(15)16)10-12-7-5-4-6-8-12/h3-8,11H,1,9-10H2,2H3,(H,15,16)
InChIKeyHKLOULULLUYVSM-UHFFFAOYSA-N
XLogP2.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[benzyl(prop-2-enyl)amino]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

(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
2-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 62115110
(2S)-2-[benzyl(2-chloroethyl)amino]propanoic acid
CID 54043437
4-[benzyl(prop-2-enyl)amino]-2-methyl-5-phenylpent-1-en-3-one
CID 134887103
(2R)-2-(dibenzylamino)pentan-3-one
CID 11219765
2-[(5-bromo-2-fluorophenyl)methyl-prop-2-enylamino]propanoic acid
CID 119135107
(2R,3S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 101125949
(2S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 118253863
(2S)-2-[bis(prop-2-enyl)amino]-2-phenylacetic acid
CID 42179506
2-[acetyl(benzyl)amino]propanoic acid
CID 11053213
(2S)-2-[acetyl(benzyl)amino]propanoic acid
CID 39244624
2-[bis(prop-2-enyl)amino]-2-phenylacetic acid
CID 22683784

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(prop-2-enyl)amino]propanoic acid?
The IUPAC name of 2-[benzyl(prop-2-enyl)amino]propanoic acid (CID 119134454) is 2-[benzyl(prop-2-enyl)amino]propanoic acid.
What is the SMILES notation for 2-[benzyl(prop-2-enyl)amino]propanoic acid?
The canonical SMILES for 2-[benzyl(prop-2-enyl)amino]propanoic acid is C=CCN(Cc1ccccc1)C(C)C(=O)O.
What is the InChIKey of 2-[benzyl(prop-2-enyl)amino]propanoic acid?
The InChIKey is HKLOULULLUYVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-9-14(11(2)13(15)16)10-12-7-5-4-6-8-12/h3-8,11H,1,9-10H2,2H3,(H,15,16).
What are the key properties of 2-[benzyl(prop-2-enyl)amino]propanoic acid?
2-[benzyl(prop-2-enyl)amino]propanoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(prop-2-enyl)amino]propanoic acid is sourced from PubChem (CID 119134454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).