[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

C20H25N3O7 — CID 7883338

IUPAC[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESC[C@@H](OC(=O)CNC(=O)c1ccc2c(c1)OCO2)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C20H25N3O7/c1-12(18(25)23-20(27)22-14-5-3-2-4-6-14)30-17(24)10-21-19(26)13-7-8-15-16(9-13)29-11-28-15/h7-9,12,14H,2-6,10-11H2,1H3,(H,21,26)(H2,22,23,25,27)/t12-/m1/s1
InChIKeyHSZFMFKBKJONEW-GFCCVEGCSA-N
MW419.43 g/mol
LogP1.24
Rot. Bonds6

About [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (PubChem CID 7883338) has the molecular formula C20H25N3O7 and a molecular weight of 419.43 g/mol. Its IUPAC name is [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.

Molecular Properties

Compound Name[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
PubChem CID7883338
Molecular FormulaC20H25N3O7
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Name[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESC[C@@H](OC(=O)CNC(=O)c1ccc2c(c1)OCO2)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C20H25N3O7/c1-12(18(25)23-20(27)22-14-5-3-2-4-6-14)30-17(24)10-21-19(26)13-7-8-15-16(9-13)29-11-28-15/h7-9,12,14H,2-6,10-11H2,1H3,(H,21,26)(H2,22,23,25,27)/t12-/m1/s1
InChIKeyHSZFMFKBKJONEW-GFCCVEGCSA-N
XLogP1.24
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate with MolForge

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Related Compounds

[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate
CID 18204446
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 46617772
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 11918188
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883249
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2628710
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 4652664
[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 35842118
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883379
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7871968
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 40674066
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883069
[2-(cyclopropylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883585

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The IUPAC name of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (CID 7883338) is [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.
What is the SMILES notation for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The canonical SMILES for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is C[C@@H](OC(=O)CNC(=O)c1ccc2c(c1)OCO2)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The InChIKey is HSZFMFKBKJONEW-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H25N3O7/c1-12(18(25)23-20(27)22-14-5-3-2-4-6-14)30-17(24)10-21-19(26)13-7-8-15-16(9-13)29-11-28-15/h7-9,12,14H,2-6,10-11H2,1H3,(H,21,26)(H2,22,23,25,27)/t12-/m1/s1.
What are the key properties of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate has a molecular weight of 419.43 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is sourced from PubChem (CID 7883338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).