2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoic acid

C24H18N2O5 — CID 1272939

IUPAC2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H18N2O5/c27-21(25-19-13-7-6-12-18(19)24(30)31)20(14-15-8-2-1-3-9-15)26-22(28)16-10-4-5-11-17(16)23(26)29/h1-13,20H,14H2,(H,25,27)(H,30,31)/t20-/m0/s1
InChIKeyNBOXOZXHBJYBDY-FQEVSTJZSA-N
MW414.42 g/mol
LogP3.23
Rot. Bonds6

About 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoic acid

2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoic acid (PubChem CID 1272939) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoic acid
PubChem CID1272939
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H18N2O5/c27-21(25-19-13-7-6-12-18(19)24(30)31)20(14-15-8-2-1-3-9-15)26-22(28)16-10-4-5-11-17(16)23(26)29/h1-13,20H,14H2,(H,25,27)(H,30,31)/t20-/m0/s1
InChIKeyNBOXOZXHBJYBDY-FQEVSTJZSA-N
XLogP3.23
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
CID 1112294
(2R)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 985938
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-naphthalen-1-yl-3-phenylpropanamide
CID 1342808
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 2591223
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-3-phenylpropanamide
CID 1076059
ethyl 2-[[3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]benzoate
CID 23990746
(2R)-N-(3,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 1189000
(2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2597519
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxy-5-methylphenyl)-3-phenylpropanamide
CID 2791502
N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 4061095
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2791524

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoic acid?
The IUPAC name of 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoic acid (CID 1272939) is 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoic acid?
The InChIKey is NBOXOZXHBJYBDY-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H18N2O5/c27-21(25-19-13-7-6-12-18(19)24(30)31)20(14-15-8-2-1-3-9-15)26-22(28)16-10-4-5-11-17(16)23(26)29/h1-13,20H,14H2,(H,25,27)(H,30,31)/t20-/m0/s1.
What are the key properties of 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoic acid?
2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoic acid has a molecular weight of 414.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 1272939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).