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

C16H15NO4 — CID 46227024

IUPAC3-[3-[(2S)-2-amino-2-carboxyethyl]phenyl]benzoic acid
SMILESN[C@@H](Cc1cccc(-c2cccc(C(=O)O)c2)c1)C(=O)O
InChIInChI=1S/C16H15NO4/c17-14(16(20)21)8-10-3-1-4-11(7-10)12-5-2-6-13(9-12)15(18)19/h1-7,9,14H,8,17H2,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyMWBSOXIHLRVCIK-AWEZNQCLSA-N
MW285.30 g/mol
LogP2.01
Rot. Bonds5

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

3-[3-[(2S)-2-amino-2-carboxyethyl]phenyl]benzoic acid (PubChem CID 46227024) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[3-[(2S)-2-amino-2-carboxyethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(2S)-2-amino-2-carboxyethyl]phenyl]benzoic acid
PubChem CID46227024
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name3-[3-[(2S)-2-amino-2-carboxyethyl]phenyl]benzoic acid
SMILESN[C@@H](Cc1cccc(-c2cccc(C(=O)O)c2)c1)C(=O)O
InChIInChI=1S/C16H15NO4/c17-14(16(20)21)8-10-3-1-4-11(7-10)12-5-2-6-13(9-12)15(18)19/h1-7,9,14H,8,17H2,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyMWBSOXIHLRVCIK-AWEZNQCLSA-N
XLogP2.01
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-2-amino-2-carboxyethyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[(2S)-2-amino-2-carboxyethyl]phenyl]benzoic acid (CID 46227024) is 3-[3-[(2S)-2-amino-2-carboxyethyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[(2S)-2-amino-2-carboxyethyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[(2S)-2-amino-2-carboxyethyl]phenyl]benzoic acid is N[C@@H](Cc1cccc(-c2cccc(C(=O)O)c2)c1)C(=O)O.
What is the InChIKey of 3-[3-[(2S)-2-amino-2-carboxyethyl]phenyl]benzoic acid?
The InChIKey is MWBSOXIHLRVCIK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15NO4/c17-14(16(20)21)8-10-3-1-4-11(7-10)12-5-2-6-13(9-12)15(18)19/h1-7,9,14H,8,17H2,(H,18,19)(H,20,21)/t14-/m0/s1.
What are the key properties of 3-[3-[(2S)-2-amino-2-carboxyethyl]phenyl]benzoic acid?
3-[3-[(2S)-2-amino-2-carboxyethyl]phenyl]benzoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S)-2-amino-2-carboxyethyl]phenyl]benzoic acid is sourced from PubChem (CID 46227024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).