[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

C20H17N3O6 — CID 2593378

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)NC(N)=O)cc2C1=O
InChIInChI=1S/C20H17N3O6/c1-10-5-3-4-6-15(10)23-17(25)13-8-7-12(9-14(13)18(23)26)19(27)29-11(2)16(24)22-20(21)28/h3-9,11H,1-2H3,(H3,21,22,24,28)/t11-/m0/s1
InChIKeySDZZMHRUKXAGAP-NSHDSACASA-N
MW395.37 g/mol
LogP1.54
Rot. Bonds4

About [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2593378) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2593378
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)NC(N)=O)cc2C1=O
InChIInChI=1S/C20H17N3O6/c1-10-5-3-4-6-15(10)23-17(25)13-8-7-12(9-14(13)18(23)26)19(27)29-11(2)16(24)22-20(21)28/h3-9,11H,1-2H3,(H3,21,22,24,28)/t11-/m0/s1
InChIKeySDZZMHRUKXAGAP-NSHDSACASA-N
XLogP1.54
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 41071617
1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1036799
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 27362381
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 3592972
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490847
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16507222
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593276
[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4051271
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 43014858
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 2520636
2-phenylethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 26096168

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 2593378) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccccc1N1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)NC(N)=O)cc2C1=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is SDZZMHRUKXAGAP-NSHDSACASA-N. The full InChI is InChI=1S/C20H17N3O6/c1-10-5-3-4-6-15(10)23-17(25)13-8-7-12(9-14(13)18(23)26)19(27)29-11(2)16(24)22-20(21)28/h3-9,11H,1-2H3,(H3,21,22,24,28)/t11-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 395.37 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2593378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).