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

C21H24N2O5 — CID 51968212

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-[(3aR,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)NCc1ccccc1
InChIInChI=1S/C21H24N2O5/c1-13(23-19(25)16-10-6-7-11-17(16)20(23)26)21(27)28-14(2)18(24)22-12-15-8-4-3-5-9-15/h3-9,13-14,16-17H,10-12H2,1-2H3,(H,22,24)/t13-,14+,16-,17+/m1/s1
InChIKeyZBCVCFCTTQRGND-WTTBNOFXSA-N
MW384.43 g/mol
LogP1.57
Rot. Bonds6

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

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 51968212) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID51968212
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-[(3aR,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)NCc1ccccc1
InChIInChI=1S/C21H24N2O5/c1-13(23-19(25)16-10-6-7-11-17(16)20(23)26)21(27)28-14(2)18(24)22-12-15-8-4-3-5-9-15/h3-9,13-14,16-17H,10-12H2,1-2H3,(H,22,24)/t13-,14+,16-,17+/m1/s1
InChIKeyZBCVCFCTTQRGND-WTTBNOFXSA-N
XLogP1.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55928270
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572331
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 98417914
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846164
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8557703
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 124811832
methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate
CID 11936647
(2R)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylpropanamide
CID 7122106
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 11939645
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 51968212) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-[(3aR,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)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is ZBCVCFCTTQRGND-WTTBNOFXSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-13(23-19(25)16-10-6-7-11-17(16)20(23)26)21(27)28-14(2)18(24)22-12-15-8-4-3-5-9-15/h3-9,13-14,16-17H,10-12H2,1-2H3,(H,22,24)/t13-,14+,16-,17+/m1/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 384.43 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 51968212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).