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

C16H15NO4 — CID 45101472

IUPAC3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid
SMILESNC(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)
InChIKeyMWBSOXIHLRVCIK-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.01
Rot. Bonds5

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

3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid (PubChem CID 45101472) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid
PubChem CID45101472
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid
SMILESNC(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)
InChIKeyMWBSOXIHLRVCIK-UHFFFAOYSA-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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Related Compounds

(2S)-2-amino-3-[3-(3-methylphenyl)phenyl]propanoic acid
CID 172529545
2-amino-3-[3-(4-chlorophenyl)phenyl]propanoic acid
CID 170879584
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
(2R)-3-[4-(3-acetylphenyl)phenyl]-2-aminopropanoic acid;hydrochloride
CID 71685854
(2S)-2-amino-3-(3-pyridin-3-ylphenyl)propanoic acid
CID 171702919
3-[3-(aminomethyl)phenyl]benzoic acid;hydrochloride
CID 138038044
2-amino-3-[3-(2-hydroxyacetyl)phenyl]propanoic acid
CID 175398480
(2S)-2-amino-3-phenylpropanoic acid;1,1'-biphenyl
CID 67133421
(2S)-2-amino-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 67059715
2-amino-3-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 170879844
(2R)-2-amino-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid
CID 173140434
(2S)-2-amino-3-[3-(tert-butylcarbamoyl)phenyl]propanoic acid
CID 139521017

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid?
The IUPAC name of 3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid (CID 45101472) is 3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid?
The canonical SMILES for 3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid is NC(Cc1cccc(-c2cccc(C(=O)O)c2)c1)C(=O)O.
What is the InChIKey of 3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid?
The InChIKey is MWBSOXIHLRVCIK-UHFFFAOYSA-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).
What are the key properties of 3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid?
3-[3-(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-(2-amino-2-carboxyethyl)phenyl]benzoic acid is sourced from PubChem (CID 45101472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).