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

C22H24N2O6 — CID 25482623

IUPAC[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)[C@@H](C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1
InChIInChI=1S/C22H24N2O6/c1-12(24-20(27)17-9-4-5-10-18(17)21(24)28)22(29)30-14(3)19(26)23-16-8-6-7-15(11-16)13(2)25/h4-8,11-12,14,17-18H,9-10H2,1-3H3,(H,23,26)/t12-,14+,17-,18+/m1/s1
InChIKeyONISQUICCATLFT-OLUCIUBSSA-N
MW412.44 g/mol
LogP2.10
Rot. Bonds6

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

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 25482623) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID25482623
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)[C@@H](C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1
InChIInChI=1S/C22H24N2O6/c1-12(24-20(27)17-9-4-5-10-18(17)21(24)28)22(29)30-14(3)19(26)23-16-8-6-7-15(11-16)13(2)25/h4-8,11-12,14,17-18H,9-10H2,1-3H3,(H,23,26)/t12-,14+,17-,18+/m1/s1
InChIKeyONISQUICCATLFT-OLUCIUBSSA-N
XLogP2.10
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 42903303
[(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
[(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
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932078
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 51968212
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 11929536
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8556048
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846016

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of [(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) is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)[C@@H](C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1.
What is the InChIKey of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is ONISQUICCATLFT-OLUCIUBSSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-12(24-20(27)17-9-4-5-10-18(17)21(24)28)22(29)30-14(3)19(26)23-16-8-6-7-15(11-16)13(2)25/h4-8,11-12,14,17-18H,9-10H2,1-3H3,(H,23,26)/t12-,14+,17-,18+/m1/s1.
What are the key properties of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 412.44 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 25482623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).