2-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]carbonylbenzoic acid

C17H15NO6 — CID 70664290

IUPAC2-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]carbonylbenzoic acid
SMILESN[C@@H](Cc1ccc(OC(=O)c2ccccc2C(=O)O)cc1)C(=O)O
InChIInChI=1S/C17H15NO6/c18-14(16(21)22)9-10-5-7-11(8-6-10)24-17(23)13-4-2-1-3-12(13)15(19)20/h1-8,14H,9,18H2,(H,19,20)(H,21,22)/t14-/m0/s1
InChIKeyHDJTWGNOIXGIMN-AWEZNQCLSA-N
MW329.31 g/mol
LogP1.56
Rot. Bonds6

About 2-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]carbonylbenzoic acid

2-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]carbonylbenzoic acid (PubChem CID 70664290) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]carbonylbenzoic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]carbonylbenzoic acid
PubChem CID70664290
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name2-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]carbonylbenzoic acid
SMILESN[C@@H](Cc1ccc(OC(=O)c2ccccc2C(=O)O)cc1)C(=O)O
InChIInChI=1S/C17H15NO6/c18-14(16(21)22)9-10-5-7-11(8-6-10)24-17(23)13-4-2-1-3-12(13)15(19)20/h1-8,14H,9,18H2,(H,19,20)(H,21,22)/t14-/m0/s1
InChIKeyHDJTWGNOIXGIMN-AWEZNQCLSA-N
XLogP1.56
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]carbonylbenzoic acid?
The IUPAC name of 2-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]carbonylbenzoic acid (CID 70664290) is 2-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]carbonylbenzoic acid.
What is the SMILES notation for 2-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]carbonylbenzoic acid?
The canonical SMILES for 2-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]carbonylbenzoic acid is N[C@@H](Cc1ccc(OC(=O)c2ccccc2C(=O)O)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]carbonylbenzoic acid?
The InChIKey is HDJTWGNOIXGIMN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15NO6/c18-14(16(21)22)9-10-5-7-11(8-6-10)24-17(23)13-4-2-1-3-12(13)15(19)20/h1-8,14H,9,18H2,(H,19,20)(H,21,22)/t14-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]carbonylbenzoic acid?
2-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]carbonylbenzoic acid has a molecular weight of 329.31 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]carbonylbenzoic acid is sourced from PubChem (CID 70664290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).