(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate

C15H19ClN2O5S — CID 8579990

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(N)=O)C(=O)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C15H19ClN2O5S/c1-24-3-2-12(18-15(17)20)14(19)22-7-10-5-11(16)4-9-6-21-8-23-13(9)10/h4-5,12H,2-3,6-8H2,1H3,(H3,17,18,20)/t12-/m0/s1
InChIKeyTZNMFFLUAUTZKO-LBPRGKRZSA-N
MW374.85 g/mol
LogP2.04
Rot. Bonds7

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate (PubChem CID 8579990) has the molecular formula C15H19ClN2O5S and a molecular weight of 374.85 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
PubChem CID8579990
Molecular FormulaC15H19ClN2O5S
Molecular Weight374.85 g/mol
Exact Mass374.07
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(N)=O)C(=O)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C15H19ClN2O5S/c1-24-3-2-12(18-15(17)20)14(19)22-7-10-5-11(16)4-9-6-21-8-23-13(9)10/h4-5,12H,2-3,6-8H2,1H3,(H3,17,18,20)/t12-/m0/s1
InChIKeyTZNMFFLUAUTZKO-LBPRGKRZSA-N
XLogP2.04
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate with MolForge

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Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579962
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 7364716
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580233
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate
CID 42970741
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 2117412
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
CID 7508664
(4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579686
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646953
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol
CID 66138360
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(phenylcarbamoylamino)propanoate
CID 7805434
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 55321824
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7691278

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate (CID 8579990) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate is CSCC[C@H](NC(N)=O)C(=O)OCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The InChIKey is TZNMFFLUAUTZKO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19ClN2O5S/c1-24-3-2-12(18-15(17)20)14(19)22-7-10-5-11(16)4-9-6-21-8-23-13(9)10/h4-5,12H,2-3,6-8H2,1H3,(H3,17,18,20)/t12-/m0/s1.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate has a molecular weight of 374.85 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 8579990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).