[(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

C21H25ClN2O5 — CID 8557703

IUPAC[(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
SMILESC[C@@H](OC(=O)[C@H](C)N1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C21H25ClN2O5/c1-12(24-19(26)15-8-4-5-9-16(15)20(24)27)21(28)29-13(2)18(25)23-11-14-7-3-6-10-17(14)22/h3,6-7,10,12-13,15-16H,4-5,8-9,11H2,1-2H3,(H,23,25)/t12-,13+,15-,16+/m0/s1
InChIKeyMNGQKHWCOWNWOZ-LQKXBSAESA-N
MW420.89 g/mol
LogP2.45
Rot. Bonds6

About [(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

[(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 (PubChem CID 8557703) has the molecular formula C21H25ClN2O5 and a molecular weight of 420.89 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID8557703
Molecular FormulaC21H25ClN2O5
Molecular Weight420.89 g/mol
Exact Mass420.15
IUPAC Name[(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
SMILESC[C@@H](OC(=O)[C@H](C)N1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C21H25ClN2O5/c1-12(24-19(26)15-8-4-5-9-16(15)20(24)27)21(28)29-13(2)18(25)23-11-14-7-3-6-10-17(14)22/h3,6-7,10,12-13,15-16H,4-5,8-9,11H2,1-2H3,(H,23,25)/t12-,13+,15-,16+/m0/s1
InChIKeyMNGQKHWCOWNWOZ-LQKXBSAESA-N
XLogP2.45
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7988265
(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7988266
[1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55928270
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847457
[(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
[(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
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 98493429
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7815785
[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 167964055
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 51968212
[1-(cyclopentylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55935837
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324177

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H](OC(=O)[C@H](C)N1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)NCc1ccccc1Cl.
What is the InChIKey of [(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?
The InChIKey is MNGQKHWCOWNWOZ-LQKXBSAESA-N. The full InChI is InChI=1S/C21H25ClN2O5/c1-12(24-19(26)15-8-4-5-9-16(15)20(24)27)21(28)29-13(2)18(25)23-11-14-7-3-6-10-17(14)22/h3,6-7,10,12-13,15-16H,4-5,8-9,11H2,1-2H3,(H,23,25)/t12-,13+,15-,16+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 420.89 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 8557703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).