2-[4-[2-carboxy-2-[(1-carboxy-2-phenylethyl)amino]ethyl]anilino]benzoic acid

C25H24N2O6 — CID 53462415

IUPAC2-[4-[2-carboxy-2-[(1-carboxy-2-phenylethyl)amino]ethyl]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(CC(NC(Cc2ccccc2)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C25H24N2O6/c28-23(29)19-8-4-5-9-20(19)26-18-12-10-17(11-13-18)15-22(25(32)33)27-21(24(30)31)14-16-6-2-1-3-7-16/h1-13,21-22,26-27H,14-15H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyPENOWLRGYBCUSJ-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.41
Rot. Bonds11

About 2-[4-[2-carboxy-2-[(1-carboxy-2-phenylethyl)amino]ethyl]anilino]benzoic acid

2-[4-[2-carboxy-2-[(1-carboxy-2-phenylethyl)amino]ethyl]anilino]benzoic acid (PubChem CID 53462415) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-[4-[2-carboxy-2-[(1-carboxy-2-phenylethyl)amino]ethyl]anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-carboxy-2-[(1-carboxy-2-phenylethyl)amino]ethyl]anilino]benzoic acid
PubChem CID53462415
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name2-[4-[2-carboxy-2-[(1-carboxy-2-phenylethyl)amino]ethyl]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(CC(NC(Cc2ccccc2)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C25H24N2O6/c28-23(29)19-8-4-5-9-20(19)26-18-12-10-17(11-13-18)15-22(25(32)33)27-21(24(30)31)14-16-6-2-1-3-7-16/h1-13,21-22,26-27H,14-15H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyPENOWLRGYBCUSJ-UHFFFAOYSA-N
XLogP3.41
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-carboxy-2-[(1-carboxy-2-phenylethyl)amino]ethyl]anilino]benzoic acid with MolForge

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Related Compounds

2-anilinobenzoic acid;N-phenylaniline
CID 68732454
2-(4-hydroxyanilino)benzoic acid
CID 11593806
2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid
CID 22269829
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
2-(4-decylanilino)benzoic acid
CID 44539112
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
2-[3-(2-carboxyanilino)anilino]benzoic acid
CID 21179580
2-[4-(difluoromethoxy)anilino]benzoic acid
CID 2398458
2-[4-(diethylamino)anilino]benzoic acid
CID 63539200
2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
CID 22269838
calcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride
CID 173213625

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-carboxy-2-[(1-carboxy-2-phenylethyl)amino]ethyl]anilino]benzoic acid?
The IUPAC name of 2-[4-[2-carboxy-2-[(1-carboxy-2-phenylethyl)amino]ethyl]anilino]benzoic acid (CID 53462415) is 2-[4-[2-carboxy-2-[(1-carboxy-2-phenylethyl)amino]ethyl]anilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-carboxy-2-[(1-carboxy-2-phenylethyl)amino]ethyl]anilino]benzoic acid?
The canonical SMILES for 2-[4-[2-carboxy-2-[(1-carboxy-2-phenylethyl)amino]ethyl]anilino]benzoic acid is O=C(O)c1ccccc1Nc1ccc(CC(NC(Cc2ccccc2)C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[4-[2-carboxy-2-[(1-carboxy-2-phenylethyl)amino]ethyl]anilino]benzoic acid?
The InChIKey is PENOWLRGYBCUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c28-23(29)19-8-4-5-9-20(19)26-18-12-10-17(11-13-18)15-22(25(32)33)27-21(24(30)31)14-16-6-2-1-3-7-16/h1-13,21-22,26-27H,14-15H2,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[4-[2-carboxy-2-[(1-carboxy-2-phenylethyl)amino]ethyl]anilino]benzoic acid?
2-[4-[2-carboxy-2-[(1-carboxy-2-phenylethyl)amino]ethyl]anilino]benzoic acid has a molecular weight of 448.48 g/mol, XLogP of 3.41, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-carboxy-2-[(1-carboxy-2-phenylethyl)amino]ethyl]anilino]benzoic acid is sourced from PubChem (CID 53462415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).