2-[[(2S)-2-amino-3-[4-(4-hydroxyphenyl)phenyl]propanoyl]amino]benzoic acid

C22H20N2O4 — CID 54587625

IUPAC2-[[(2S)-2-amino-3-[4-(4-hydroxyphenyl)phenyl]propanoyl]amino]benzoic acid
SMILESN[C@@H](Cc1ccc(-c2ccc(O)cc2)cc1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C22H20N2O4/c23-19(21(26)24-20-4-2-1-3-18(20)22(27)28)13-14-5-7-15(8-6-14)16-9-11-17(25)12-10-16/h1-12,19,25H,13,23H2,(H,24,26)(H,27,28)/t19-/m0/s1
InChIKeyOJPOKJHIBDWWNX-IBGZPJMESA-N
MW376.41 g/mol
LogP3.27
Rot. Bonds6

About 2-[[(2S)-2-amino-3-[4-(4-hydroxyphenyl)phenyl]propanoyl]amino]benzoic acid

2-[[(2S)-2-amino-3-[4-(4-hydroxyphenyl)phenyl]propanoyl]amino]benzoic acid (PubChem CID 54587625) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-[4-(4-hydroxyphenyl)phenyl]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-[4-(4-hydroxyphenyl)phenyl]propanoyl]amino]benzoic acid
PubChem CID54587625
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name2-[[(2S)-2-amino-3-[4-(4-hydroxyphenyl)phenyl]propanoyl]amino]benzoic acid
SMILESN[C@@H](Cc1ccc(-c2ccc(O)cc2)cc1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C22H20N2O4/c23-19(21(26)24-20-4-2-1-3-18(20)22(27)28)13-14-5-7-15(8-6-14)16-9-11-17(25)12-10-16/h1-12,19,25H,13,23H2,(H,24,26)(H,27,28)/t19-/m0/s1
InChIKeyOJPOKJHIBDWWNX-IBGZPJMESA-N
XLogP3.27
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-[4-(4-hydroxyphenyl)phenyl]propanoyl]amino]benzoic acid?
The IUPAC name of 2-[[(2S)-2-amino-3-[4-(4-hydroxyphenyl)phenyl]propanoyl]amino]benzoic acid (CID 54587625) is 2-[[(2S)-2-amino-3-[4-(4-hydroxyphenyl)phenyl]propanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-3-[4-(4-hydroxyphenyl)phenyl]propanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(2S)-2-amino-3-[4-(4-hydroxyphenyl)phenyl]propanoyl]amino]benzoic acid is N[C@@H](Cc1ccc(-c2ccc(O)cc2)cc1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2S)-2-amino-3-[4-(4-hydroxyphenyl)phenyl]propanoyl]amino]benzoic acid?
The InChIKey is OJPOKJHIBDWWNX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20N2O4/c23-19(21(26)24-20-4-2-1-3-18(20)22(27)28)13-14-5-7-15(8-6-14)16-9-11-17(25)12-10-16/h1-12,19,25H,13,23H2,(H,24,26)(H,27,28)/t19-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-3-[4-(4-hydroxyphenyl)phenyl]propanoyl]amino]benzoic acid?
2-[[(2S)-2-amino-3-[4-(4-hydroxyphenyl)phenyl]propanoyl]amino]benzoic acid has a molecular weight of 376.41 g/mol, XLogP of 3.27, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-[4-(4-hydroxyphenyl)phenyl]propanoyl]amino]benzoic acid is sourced from PubChem (CID 54587625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).