methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate

C21H23NO5S — CID 71455738

IUPACmethyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate
SMILESCOC(=O)[C@H](CSCc1ccccc1)NC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23NO5S/c1-25-21(24)17(13-28-12-16-5-3-2-4-6-16)22-20(23)10-8-15-7-9-18-19(11-15)27-14-26-18/h2-7,9,11,17H,8,10,12-14H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyHVIJNZQEUUWONM-KRWDZBQOSA-N
MW401.48 g/mol
LogP2.94
Rot. Bonds9

About methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate

methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate (PubChem CID 71455738) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate
PubChem CID71455738
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Namemethyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate
SMILESCOC(=O)[C@H](CSCc1ccccc1)NC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23NO5S/c1-25-21(24)17(13-28-12-16-5-3-2-4-6-16)22-20(23)10-8-15-7-9-18-19(11-15)27-14-26-18/h2-7,9,11,17H,8,10,12-14H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyHVIJNZQEUUWONM-KRWDZBQOSA-N
XLogP2.94
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-phenylacetate
CID 95152788
methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate
CID 55472164
N-benzhydryl-3-(1,3-benzodioxol-5-yl)propanamide
CID 51276777
(2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid
CID 107774453
methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate
CID 166107082
3-(1,3-benzodioxol-5-yl)-N-(1,1-diphenylethyl)propanamide
CID 56522758
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
3-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)propanamide
CID 43417966
methyl 3-hydroxy-2-(3-phenylpropanoylamino)propanoate
CID 19957018
methyl 3-(N-phenylanilino)-2-(3-phenylpropanoylamino)propanoate
CID 70820124
N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 110833221
methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
CID 10879983

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate (CID 71455738) is methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate is COC(=O)[C@H](CSCc1ccccc1)NC(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate?
The InChIKey is HVIJNZQEUUWONM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-25-21(24)17(13-28-12-16-5-3-2-4-6-16)22-20(23)10-8-15-7-9-18-19(11-15)27-14-26-18/h2-7,9,11,17H,8,10,12-14H2,1H3,(H,22,23)/t17-/m0/s1.
What are the key properties of methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate?
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate has a molecular weight of 401.48 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate is sourced from PubChem (CID 71455738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).