bis[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] benzene-1,3-dicarboxylate

C20H24N2O6 — CID 9016814

IUPACbis[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] benzene-1,3-dicarboxylate
SMILESC[C@@H](OC(=O)c1cccc(C(=O)O[C@H](C)C(=O)NC2CC2)c1)C(=O)NC1CC1
InChIInChI=1S/C20H24N2O6/c1-11(17(23)21-15-6-7-15)27-19(25)13-4-3-5-14(10-13)20(26)28-12(2)18(24)22-16-8-9-16/h3-5,10-12,15-16H,6-9H2,1-2H3,(H,21,23)(H,22,24)/t11-,12-/m1/s1
InChIKeyCFWABBICJBSPPG-VXGBXAGGSA-N
MW388.42 g/mol
LogP1.33
Rot. Bonds8

About bis[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] benzene-1,3-dicarboxylate

bis[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] benzene-1,3-dicarboxylate (PubChem CID 9016814) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is bis[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] benzene-1,3-dicarboxylate
PubChem CID9016814
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Namebis[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] benzene-1,3-dicarboxylate
SMILESC[C@@H](OC(=O)c1cccc(C(=O)O[C@H](C)C(=O)NC2CC2)c1)C(=O)NC1CC1
InChIInChI=1S/C20H24N2O6/c1-11(17(23)21-15-6-7-15)27-19(25)13-4-3-5-14(10-13)20(26)28-12(2)18(24)22-16-8-9-16/h3-5,10-12,15-16H,6-9H2,1-2H3,(H,21,23)(H,22,24)/t11-,12-/m1/s1
InChIKeyCFWABBICJBSPPG-VXGBXAGGSA-N
XLogP1.33
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 7382068
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260959
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 7838656
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666884
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 2638280
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7985171
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781150
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 40972763
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764915
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55730337

Frequently Asked Questions

What is the IUPAC name of bis[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] benzene-1,3-dicarboxylate?
The IUPAC name of bis[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] benzene-1,3-dicarboxylate (CID 9016814) is bis[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] benzene-1,3-dicarboxylate?
The canonical SMILES for bis[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] benzene-1,3-dicarboxylate is C[C@@H](OC(=O)c1cccc(C(=O)O[C@H](C)C(=O)NC2CC2)c1)C(=O)NC1CC1.
What is the InChIKey of bis[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] benzene-1,3-dicarboxylate?
The InChIKey is CFWABBICJBSPPG-VXGBXAGGSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-11(17(23)21-15-6-7-15)27-19(25)13-4-3-5-14(10-13)20(26)28-12(2)18(24)22-16-8-9-16/h3-5,10-12,15-16H,6-9H2,1-2H3,(H,21,23)(H,22,24)/t11-,12-/m1/s1.
What are the key properties of bis[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] benzene-1,3-dicarboxylate?
bis[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] benzene-1,3-dicarboxylate has a molecular weight of 388.42 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 9016814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).