3-[benzyl(2-carboxyethyl)amino]propanoic acid

C13H17NO4 — CID 56973687

IUPAC3-[benzyl(2-carboxyethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C13H17NO4/c15-12(16)6-8-14(9-7-13(17)18)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,16)(H,17,18)
InChIKeyKSTIKMRBVZTNLX-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.44
Rot. Bonds8

About 3-[benzyl(2-carboxyethyl)amino]propanoic acid

3-[benzyl(2-carboxyethyl)amino]propanoic acid (PubChem CID 56973687) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[benzyl(2-carboxyethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl(2-carboxyethyl)amino]propanoic acid
PubChem CID56973687
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[benzyl(2-carboxyethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C13H17NO4/c15-12(16)6-8-14(9-7-13(17)18)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,16)(H,17,18)
InChIKeyKSTIKMRBVZTNLX-UHFFFAOYSA-N
XLogP1.44
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(2-carboxyethyl)amino]propanoic acid?
The IUPAC name of 3-[benzyl(2-carboxyethyl)amino]propanoic acid (CID 56973687) is 3-[benzyl(2-carboxyethyl)amino]propanoic acid.
What is the SMILES notation for 3-[benzyl(2-carboxyethyl)amino]propanoic acid?
The canonical SMILES for 3-[benzyl(2-carboxyethyl)amino]propanoic acid is O=C(O)CCN(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(2-carboxyethyl)amino]propanoic acid?
The InChIKey is KSTIKMRBVZTNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-12(16)6-8-14(9-7-13(17)18)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,16)(H,17,18).
What are the key properties of 3-[benzyl(2-carboxyethyl)amino]propanoic acid?
3-[benzyl(2-carboxyethyl)amino]propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(2-carboxyethyl)amino]propanoic acid is sourced from PubChem (CID 56973687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).