[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C21H23N3O6 — CID 11908741

IUPAC[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESC[C@H](OC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H23N3O6/c1-11(24-19(27)15-5-3-4-6-16(15)20(24)28)21(29)30-12(2)18(26)23-14-9-7-13(8-10-14)17(22)25/h3-4,7-12,15-16H,5-6H2,1-2H3,(H2,22,25)(H,23,26)/t11-,12-,15-,16-/m0/s1
InChIKeyZUOYVUJFWWWTPU-APYUEPQZSA-N
MW413.43 g/mol
LogP1.00
Rot. Bonds6

About [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 11908741) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID11908741
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESC[C@H](OC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H23N3O6/c1-11(24-19(27)15-5-3-4-6-16(15)20(24)28)21(29)30-12(2)18(26)23-14-9-7-13(8-10-14)17(22)25/h3-4,7-12,15-16H,5-6H2,1-2H3,(H2,22,25)(H,23,26)/t11-,12-,15-,16-/m0/s1
InChIKeyZUOYVUJFWWWTPU-APYUEPQZSA-N
XLogP1.00
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate with MolForge

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Related Compounds

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 25482623
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845754
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 11908738
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572813
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 42903303
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782484
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572772
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 11929497
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8555780
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 7610663
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide
CID 7610266
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 51968212

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 11908741) is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is C[C@H](OC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is ZUOYVUJFWWWTPU-APYUEPQZSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-11(24-19(27)15-5-3-4-6-16(15)20(24)28)21(29)30-12(2)18(26)23-14-9-7-13(8-10-14)17(22)25/h3-4,7-12,15-16H,5-6H2,1-2H3,(H2,22,25)(H,23,26)/t11-,12-,15-,16-/m0/s1.
What are the key properties of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 413.43 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 11908741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).