[(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

C21H23ClN2O5 — CID 11929536

IUPAC[(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
SMILESCc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C21H23ClN2O5/c1-11-8-9-14(22)10-17(11)23-18(25)13(3)29-21(28)12(2)24-19(26)15-6-4-5-7-16(15)20(24)27/h4-5,8-10,12-13,15-16H,6-7H2,1-3H3,(H,23,25)/t12-,13-,15-,16-/m0/s1
InChIKeyUUXIFBUBTBMMFH-SDADXPQNSA-N
MW418.88 g/mol
LogP2.86
Rot. Bonds5

About [(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

[(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 (PubChem CID 11929536) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11929536
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name[(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
SMILESCc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C21H23ClN2O5/c1-11-8-9-14(22)10-17(11)23-18(25)13(3)29-21(28)12(2)24-19(26)15-6-4-5-7-16(15)20(24)27/h4-5,8-10,12-13,15-16H,6-7H2,1-3H3,(H,23,25)/t12-,13-,15-,16-/m0/s1
InChIKeyUUXIFBUBTBMMFH-SDADXPQNSA-N
XLogP2.86
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.86
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

[(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
[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-[(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
[(2S)-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 8846015
[(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
[(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)-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
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46618072
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of [(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?
The InChIKey is UUXIFBUBTBMMFH-SDADXPQNSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-11-8-9-14(22)10-17(11)23-18(25)13(3)29-21(28)12(2)24-19(26)15-6-4-5-7-16(15)20(24)27/h4-5,8-10,12-13,15-16H,6-7H2,1-3H3,(H,23,25)/t12-,13-,15-,16-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 418.88 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11929536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).