3-[N-(2-carboxyethyl)anilino]propanoic acid

C12H15NO4 — CID 658627

IUPAC3-[N-(2-carboxyethyl)anilino]propanoic acid
SMILESO=C(O)CCN(CCC(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO4/c14-11(15)6-8-13(9-7-12(16)17)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)(H,16,17)
InChIKeyDVHDYXZJJHYSPU-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.44
Rot. Bonds7

About 3-[N-(2-carboxyethyl)anilino]propanoic acid

3-[N-(2-carboxyethyl)anilino]propanoic acid (PubChem CID 658627) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-[N-(2-carboxyethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2-carboxyethyl)anilino]propanoic acid
PubChem CID658627
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-[N-(2-carboxyethyl)anilino]propanoic acid
SMILESO=C(O)CCN(CCC(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO4/c14-11(15)6-8-13(9-7-12(16)17)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)(H,16,17)
InChIKeyDVHDYXZJJHYSPU-UHFFFAOYSA-N
XLogP1.44
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Ethanol, 2,2'-(phenylimino)bis-, 1,1'-diacetate
CID 29521
N-Phenyliminodiacetic acid
CID 136915
Glycine, N-acetyl-N-phenyl-
CID 68483
N-Phenylglycine
CID 66025
Mercury, (acetato-O)(4-(diethylamino)phenyl)-
CID 16683021
N-Phenyl-beta-alanine
CID 244082
1-Phenyl-4-piperidinone
CID 413009
2-(Phenylamino)propanoic acid
CID 2760357
N,N,N',N'-1,4-Phenylenediaminetetraacetic acid
CID 3513417
Acetyloxy-(4-(dimethylamino)phenyl)mercury
CID 16683026
beta-Alanine, N-ethyl-N-phenyl-, methyl ester
CID 88966
1-Phenylpyrrolidine-3-carboxylic acid
CID 51063832

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-carboxyethyl)anilino]propanoic acid?
The IUPAC name of 3-[N-(2-carboxyethyl)anilino]propanoic acid (CID 658627) is 3-[N-(2-carboxyethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[N-(2-carboxyethyl)anilino]propanoic acid?
The canonical SMILES for 3-[N-(2-carboxyethyl)anilino]propanoic acid is O=C(O)CCN(CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-[N-(2-carboxyethyl)anilino]propanoic acid?
The InChIKey is DVHDYXZJJHYSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c14-11(15)6-8-13(9-7-12(16)17)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)(H,16,17).
What are the key properties of 3-[N-(2-carboxyethyl)anilino]propanoic acid?
3-[N-(2-carboxyethyl)anilino]propanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-carboxyethyl)anilino]propanoic acid is sourced from PubChem (CID 658627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).