2-[carboxymethyl(1-phenylprop-2-enyl)amino]acetic acid

C13H15NO4 — CID 19937066

IUPAC2-[carboxymethyl(1-phenylprop-2-enyl)amino]acetic acid
SMILESC=CC(c1ccccc1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C13H15NO4/c1-2-11(10-6-4-3-5-7-10)14(8-12(15)16)9-13(17)18/h2-7,11H,1,8-9H2,(H,15,16)(H,17,18)
InChIKeyHXEJWIWJOAJNTK-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.38
Rot. Bonds7

About 2-[carboxymethyl(1-phenylprop-2-enyl)amino]acetic acid

2-[carboxymethyl(1-phenylprop-2-enyl)amino]acetic acid (PubChem CID 19937066) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[carboxymethyl(1-phenylprop-2-enyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(1-phenylprop-2-enyl)amino]acetic acid
PubChem CID19937066
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-[carboxymethyl(1-phenylprop-2-enyl)amino]acetic acid
SMILESC=CC(c1ccccc1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C13H15NO4/c1-2-11(10-6-4-3-5-7-10)14(8-12(15)16)9-13(17)18/h2-7,11H,1,8-9H2,(H,15,16)(H,17,18)
InChIKeyHXEJWIWJOAJNTK-UHFFFAOYSA-N
XLogP1.38
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Benzylamino)acetic acid
CID 86965
N-Benzylaminodiacetic acid
CID 77606
2-(Dibenzylamino)acetic acid
CID 174082
N-Benzyl-L-proline
CID 728719
2-(2,3-dihydro-1H-isoindol-2-yl)acetic acid
CID 954465
N-Benzylglycine Hydrochloride
CID 2756624
2-(Phenethylamino)acetic acid
CID 242245
(4-Benzhydryl-piperazin-1-yl)-acetic acid
CID 4741586
Ammonium, benzyltriethyl-, bicarbonate
CID 29687
1-Benzylazetidine-2-carboxylic acid
CID 288936
Methyl N-(1-phenylethyl)glycinate
CID 4421785
Diethyl benzyliminodiacetate
CID 5235503

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(1-phenylprop-2-enyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl(1-phenylprop-2-enyl)amino]acetic acid (CID 19937066) is 2-[carboxymethyl(1-phenylprop-2-enyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl(1-phenylprop-2-enyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl(1-phenylprop-2-enyl)amino]acetic acid is C=CC(c1ccccc1)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl(1-phenylprop-2-enyl)amino]acetic acid?
The InChIKey is HXEJWIWJOAJNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-11(10-6-4-3-5-7-10)14(8-12(15)16)9-13(17)18/h2-7,11H,1,8-9H2,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl(1-phenylprop-2-enyl)amino]acetic acid?
2-[carboxymethyl(1-phenylprop-2-enyl)amino]acetic acid has a molecular weight of 249.27 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(1-phenylprop-2-enyl)amino]acetic acid is sourced from PubChem (CID 19937066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).