methyl (3S)-3-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanoate

C20H21ClN2O5 — CID 36511132

IUPACmethyl (3S)-3-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanoate
SMILESCOC(=O)C[C@H](NC(=O)NCc1ccc2c(c1)OCCO2)c1ccccc1Cl
InChIInChI=1S/C20H21ClN2O5/c1-26-19(24)11-16(14-4-2-3-5-15(14)21)23-20(25)22-12-13-6-7-17-18(10-13)28-9-8-27-17/h2-7,10,16H,8-9,11-12H2,1H3,(H2,22,23,25)/t16-/m0/s1
InChIKeyHZQAVCTULDHSRB-INIZCTEOSA-N
MW404.85 g/mol
LogP3.21
Rot. Bonds6

About methyl (3S)-3-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanoate

methyl (3S)-3-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanoate (PubChem CID 36511132) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is methyl (3S)-3-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanoate
PubChem CID36511132
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Namemethyl (3S)-3-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanoate
SMILESCOC(=O)C[C@H](NC(=O)NCc1ccc2c(c1)OCCO2)c1ccccc1Cl
InChIInChI=1S/C20H21ClN2O5/c1-26-19(24)11-16(14-4-2-3-5-15(14)21)23-20(25)22-12-13-6-7-17-18(10-13)28-9-8-27-17/h2-7,10,16H,8-9,11-12H2,1H3,(H2,22,23,25)/t16-/m0/s1
InChIKeyHZQAVCTULDHSRB-INIZCTEOSA-N
XLogP3.21
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate
CID 55440663
methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate
CID 55454739
1-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)urea
CID 51168557
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757793
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38156799
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea
CID 35684633
3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide
CID 36913411
methyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate
CID 51256790
methyl (3S)-3-(2-chlorophenyl)-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoate
CID 38590811
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyacetamide
CID 31308040
(2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide
CID 95164698
methyl 3-(2-chlorophenyl)-3-[2-(2-methylpropoxy)propanoylamino]propanoate
CID 51114947

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanoate?
The IUPAC name of methyl (3S)-3-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanoate (CID 36511132) is methyl (3S)-3-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanoate.
What is the SMILES notation for methyl (3S)-3-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanoate?
The canonical SMILES for methyl (3S)-3-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanoate is COC(=O)C[C@H](NC(=O)NCc1ccc2c(c1)OCCO2)c1ccccc1Cl.
What is the InChIKey of methyl (3S)-3-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanoate?
The InChIKey is HZQAVCTULDHSRB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-26-19(24)11-16(14-4-2-3-5-15(14)21)23-20(25)22-12-13-6-7-17-18(10-13)28-9-8-27-17/h2-7,10,16H,8-9,11-12H2,1H3,(H2,22,23,25)/t16-/m0/s1.
What are the key properties of methyl (3S)-3-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanoate?
methyl (3S)-3-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanoate has a molecular weight of 404.85 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanoate is sourced from PubChem (CID 36511132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).