[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate

C20H19N3O7S — CID 40943389

IUPAC[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
SMILESC[C@@H](OC(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2)C(=O)NC(N)=O
InChIInChI=1S/C20H19N3O7S/c1-11(18(25)23-20(21)27)30-19(26)13-4-2-3-5-16(13)31-9-17(24)22-12-6-7-14-15(8-12)29-10-28-14/h2-8,11H,9-10H2,1H3,(H,22,24)(H3,21,23,25,27)/t11-/m1/s1
InChIKeyMOISFOHIXXWXFP-LLVKDONJSA-N
MW445.45 g/mol
LogP1.89
Rot. Bonds7

About [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 40943389) has the molecular formula C20H19N3O7S and a molecular weight of 445.45 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID40943389
Molecular FormulaC20H19N3O7S
Molecular Weight445.45 g/mol
Exact Mass445.09
IUPAC Name[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
SMILESC[C@@H](OC(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2)C(=O)NC(N)=O
InChIInChI=1S/C20H19N3O7S/c1-11(18(25)23-20(21)27)30-19(26)13-4-2-3-5-16(13)31-9-17(24)22-12-6-7-14-15(8-12)29-10-28-14/h2-8,11H,9-10H2,1H3,(H,22,24)(H3,21,23,25,27)/t11-/m1/s1
InChIKeyMOISFOHIXXWXFP-LLVKDONJSA-N
XLogP1.89
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 46639782
N-[(2S)-1-aminopropan-2-yl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzamide
CID 120506749
2-(2-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487
N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide
CID 17429171
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 2083844
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
CID 42106704
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 42972240
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606682
(1-phenylpyrazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
CID 24577146
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
CID 16507363
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-anilinobenzoate
CID 7857692
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786179

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate (CID 40943389) is [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate is C[C@@H](OC(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2)C(=O)NC(N)=O.
What is the InChIKey of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is MOISFOHIXXWXFP-LLVKDONJSA-N. The full InChI is InChI=1S/C20H19N3O7S/c1-11(18(25)23-20(21)27)30-19(26)13-4-2-3-5-16(13)31-9-17(24)22-12-6-7-14-15(8-12)29-10-28-14/h2-8,11H,9-10H2,1H3,(H,22,24)(H3,21,23,25,27)/t11-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate?
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 445.45 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 40943389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).