2-(benzylamino)butanedioic acid

C11H13NO4 — CID 21714

IUPAC2-(benzylamino)butanedioic acid
SMILESO=C(O)CC(NCc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)
InChIKeyRKSKSWSMXZYPFW-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.70
Rot. Bonds6

About 2-(benzylamino)butanedioic acid

2-(benzylamino)butanedioic acid (PubChem CID 21714) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-(benzylamino)butanedioic acid.

Molecular Properties

Compound Name2-(benzylamino)butanedioic acid
PubChem CID21714
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-(benzylamino)butanedioic acid
SMILESO=C(O)CC(NCc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)
InChIKeyRKSKSWSMXZYPFW-UHFFFAOYSA-N
XLogP0.70
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)butanedioic acid?
The IUPAC name of 2-(benzylamino)butanedioic acid (CID 21714) is 2-(benzylamino)butanedioic acid.
What is the SMILES notation for 2-(benzylamino)butanedioic acid?
The canonical SMILES for 2-(benzylamino)butanedioic acid is O=C(O)CC(NCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzylamino)butanedioic acid?
The InChIKey is RKSKSWSMXZYPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16).
What are the key properties of 2-(benzylamino)butanedioic acid?
2-(benzylamino)butanedioic acid has a molecular weight of 223.23 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)butanedioic acid is sourced from PubChem (CID 21714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).