2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]propanoic acid

C12H11N3O5 — CID 61192686

IUPAC2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]propanoic acid
SMILESCC(NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)C(=O)O
InChIInChI=1S/C12H11N3O5/c1-5(11(18)19)13-12(20)14-6-2-3-7-8(4-6)10(17)15-9(7)16/h2-5H,1H3,(H,18,19)(H2,13,14,20)(H,15,16,17)
InChIKeyZZWAZRTVRWLKCF-UHFFFAOYSA-N
MW277.24 g/mol
LogP0.16
Rot. Bonds3

About 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]propanoic acid

2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]propanoic acid (PubChem CID 61192686) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]propanoic acid
PubChem CID61192686
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]propanoic acid
SMILESCC(NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)C(=O)O
InChIInChI=1S/C12H11N3O5/c1-5(11(18)19)13-12(20)14-6-2-3-7-8(4-6)10(17)15-9(7)16/h2-5H,1H3,(H,18,19)(H2,13,14,20)(H,15,16,17)
InChIKeyZZWAZRTVRWLKCF-UHFFFAOYSA-N
XLogP0.16
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-bromophenyl)ethyl]-3-(1,3-dioxoisoindol-5-yl)urea
CID 10134845
2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]-2-methylpropanoic acid
CID 61265736
(2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid
CID 54991355
(2R)-2-[(4-fluorophenyl)carbamoylamino]propanoic acid
CID 20848024
1-(1,3-dioxoisoindol-5-yl)-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]urea
CID 48803101
(2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid
CID 945760
butan-2-ylbenzene;1-(1,3-dioxoisoindol-5-yl)-3-ethylurea
CID 91348312
2-[(3,4-diethoxyphenyl)carbamoylamino]propanoic acid
CID 61186187
2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid
CID 108873596
(2R)-2-[(3-ethyl-4-methylphenyl)carbamoylamino]propanoic acid
CID 114189010
2-(quinoxalin-6-ylcarbamoylamino)propanoic acid
CID 4974593
(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
CID 78971830

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]propanoic acid?
The IUPAC name of 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]propanoic acid (CID 61192686) is 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]propanoic acid?
The canonical SMILES for 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]propanoic acid is CC(NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)C(=O)O.
What is the InChIKey of 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]propanoic acid?
The InChIKey is ZZWAZRTVRWLKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-5(11(18)19)13-12(20)14-6-2-3-7-8(4-6)10(17)15-9(7)16/h2-5H,1H3,(H,18,19)(H2,13,14,20)(H,15,16,17).
What are the key properties of 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]propanoic acid?
2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]propanoic acid has a molecular weight of 277.24 g/mol, XLogP of 0.16, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 61192686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).