3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-phenylpropanoic acid

C19H16N2O5 — CID 53215949

IUPAC3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C19H16N2O5/c22-16(20-15(10-17(23)24)12-6-2-1-3-7-12)11-21-18(25)13-8-4-5-9-14(13)19(21)26/h1-9,15H,10-11H2,(H,20,22)(H,23,24)
InChIKeyYPJAIDKHVNDARD-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.61
Rot. Bonds6

About 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-phenylpropanoic acid

3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-phenylpropanoic acid (PubChem CID 53215949) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-phenylpropanoic acid
PubChem CID53215949
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C19H16N2O5/c22-16(20-15(10-17(23)24)12-6-2-1-3-7-12)11-21-18(25)13-8-4-5-9-14(13)19(21)26/h1-9,15H,10-11H2,(H,20,22)(H,23,24)
InChIKeyYPJAIDKHVNDARD-UHFFFAOYSA-N
XLogP1.61
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.61
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

2-(1,3-dioxoisoindol-2-yl)-N-(1-phenylpentyl)acetamide
CID 3678187
N-(3,3-dimethyl-1-phenylbutyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 55690067
2-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
CID 1312829
(2R)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid
CID 95048788
N-[2-chloro-1-(3-methoxyphenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 175143603
2-(2-oxobenzo[cd]indol-1-yl)-N-[(1R)-1-phenylpropyl]acetamide
CID 94027165
2-(1,3-dioxoisoindol-2-yl)-N-(2-phenylpropyl)acetamide
CID 4828663
3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61159316
(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 762962
4-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-phenylpropyl]butanamide
CID 92685405
2-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetyl]amino]acetic acid
CID 3022943
[(2S)-2-[[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938188

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-phenylpropanoic acid (CID 53215949) is 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-phenylpropanoic acid is O=C(O)CC(NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is YPJAIDKHVNDARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c22-16(20-15(10-17(23)24)12-6-2-1-3-7-12)11-21-18(25)13-8-4-5-9-14(13)19(21)26/h1-9,15H,10-11H2,(H,20,22)(H,23,24).
What are the key properties of 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-phenylpropanoic acid?
3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 352.35 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 53215949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).