3-[(2S)-2-amino-2-carboxyethyl]benzoic acid

C10H11NO4 — CID 22854522

IUPAC3-[(2S)-2-amino-2-carboxyethyl]benzoic acid
SMILESN[C@@H](Cc1cccc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C10H11NO4/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyJANONUPBHGWOBP-QMMMGPOBSA-N
MW209.20 g/mol
LogP0.34
Rot. Bonds4

About 3-[(2S)-2-amino-2-carboxyethyl]benzoic acid

3-[(2S)-2-amino-2-carboxyethyl]benzoic acid (PubChem CID 22854522) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 3-[(2S)-2-amino-2-carboxyethyl]benzoic acid.

Molecular Properties

Compound Name3-[(2S)-2-amino-2-carboxyethyl]benzoic acid
PubChem CID22854522
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name3-[(2S)-2-amino-2-carboxyethyl]benzoic acid
SMILESN[C@@H](Cc1cccc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C10H11NO4/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyJANONUPBHGWOBP-QMMMGPOBSA-N
XLogP0.34
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-2-carboxyethyl]benzoic acid?
The IUPAC name of 3-[(2S)-2-amino-2-carboxyethyl]benzoic acid (CID 22854522) is 3-[(2S)-2-amino-2-carboxyethyl]benzoic acid.
What is the SMILES notation for 3-[(2S)-2-amino-2-carboxyethyl]benzoic acid?
The canonical SMILES for 3-[(2S)-2-amino-2-carboxyethyl]benzoic acid is N[C@@H](Cc1cccc(C(=O)O)c1)C(=O)O.
What is the InChIKey of 3-[(2S)-2-amino-2-carboxyethyl]benzoic acid?
The InChIKey is JANONUPBHGWOBP-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11NO4/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)/t8-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-2-carboxyethyl]benzoic acid?
3-[(2S)-2-amino-2-carboxyethyl]benzoic acid has a molecular weight of 209.20 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-2-carboxyethyl]benzoic acid is sourced from PubChem (CID 22854522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).