4-[[[(1S)-1-carboxyethyl]amino]methyl]benzoic acid

C11H13NO4 — CID 95003432

IUPAC4-[[[(1S)-1-carboxyethyl]amino]methyl]benzoic acid
SMILESC[C@H](NCc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C11H13NO4/c1-7(10(13)14)12-6-8-2-4-9(5-3-8)11(15)16/h2-5,7,12H,6H2,1H3,(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyKMPAANLBOWFSFJ-ZETCQYMHSA-N
MW223.23 g/mol
LogP0.95
Rot. Bonds5

About 4-[[[(1S)-1-carboxyethyl]amino]methyl]benzoic acid

4-[[[(1S)-1-carboxyethyl]amino]methyl]benzoic acid (PubChem CID 95003432) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-[[[(1S)-1-carboxyethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(1S)-1-carboxyethyl]amino]methyl]benzoic acid
PubChem CID95003432
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name4-[[[(1S)-1-carboxyethyl]amino]methyl]benzoic acid
SMILESC[C@H](NCc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C11H13NO4/c1-7(10(13)14)12-6-8-2-4-9(5-3-8)11(15)16/h2-5,7,12H,6H2,1H3,(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyKMPAANLBOWFSFJ-ZETCQYMHSA-N
XLogP0.95
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[[(1S)-1-carboxyethyl]amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-carboxyethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(1S)-1-carboxyethyl]amino]methyl]benzoic acid (CID 95003432) is 4-[[[(1S)-1-carboxyethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(1S)-1-carboxyethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(1S)-1-carboxyethyl]amino]methyl]benzoic acid is C[C@H](NCc1ccc(C(=O)O)cc1)C(=O)O.
What is the InChIKey of 4-[[[(1S)-1-carboxyethyl]amino]methyl]benzoic acid?
The InChIKey is KMPAANLBOWFSFJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7(10(13)14)12-6-8-2-4-9(5-3-8)11(15)16/h2-5,7,12H,6H2,1H3,(H,13,14)(H,15,16)/t7-/m0/s1.
What are the key properties of 4-[[[(1S)-1-carboxyethyl]amino]methyl]benzoic acid?
4-[[[(1S)-1-carboxyethyl]amino]methyl]benzoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-carboxyethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 95003432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).