[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

C21H26N2O5 — CID 8926653

IUPAC[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H26N2O5/c1-12-8-4-7-11-17(12)22-18(24)14(3)28-21(27)13(2)23-19(25)15-9-5-6-10-16(15)20(23)26/h5-6,9-10,12-14,17H,4,7-8,11H2,1-3H3,(H,22,24)/t12-,13-,14-,17-/m1/s1
InChIKeyTUYDGKIHHVCQQB-VMUDFCTBSA-N
MW386.45 g/mol
LogP2.30
Rot. Bonds5

About [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 8926653) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID8926653
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H26N2O5/c1-12-8-4-7-11-17(12)22-18(24)14(3)28-21(27)13(2)23-19(25)15-9-5-6-10-16(15)20(23)26/h5-6,9-10,12-14,17H,4,7-8,11H2,1-3H3,(H,22,24)/t12-,13-,14-,17-/m1/s1
InChIKeyTUYDGKIHHVCQQB-VMUDFCTBSA-N
XLogP2.30
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.30
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

[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926656
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 24979821
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]pentanamide
CID 51405232
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 124721425
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596961
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596951
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926563
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942495
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926560
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 98766851
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923253
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 8926653) is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is TUYDGKIHHVCQQB-VMUDFCTBSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-12-8-4-7-11-17(12)22-18(24)14(3)28-21(27)13(2)23-19(25)15-9-5-6-10-16(15)20(23)26/h5-6,9-10,12-14,17H,4,7-8,11H2,1-3H3,(H,22,24)/t12-,13-,14-,17-/m1/s1.
What are the key properties of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 386.45 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 8926653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).