methyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate

C18H17NO6 — CID 102399191

IUPACmethyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO6/c1-23-18(22)15(19-17(21)11-5-3-2-4-6-11)16(20)12-7-8-13-14(9-12)25-10-24-13/h2-9,15-16,20H,10H2,1H3,(H,19,21)/t15-,16-/m0/s1
InChIKeyHMRXQKGPWBWASK-HOTGVXAUSA-N
MW343.34 g/mol
LogP1.42
Rot. Bonds5

About methyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate

methyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate (PubChem CID 102399191) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is methyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
PubChem CID102399191
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Namemethyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO6/c1-23-18(22)15(19-17(21)11-5-3-2-4-6-11)16(20)12-7-8-13-14(9-12)25-10-24-13/h2-9,15-16,20H,10H2,1H3,(H,19,21)/t15-,16-/m0/s1
InChIKeyHMRXQKGPWBWASK-HOTGVXAUSA-N
XLogP1.42
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272
methyl (2R,3R)-2-benzamido-3-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 135065937
(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
CID 12792641
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
phenyl 3-(1,3-benzodioxol-5-yl)-2-bromo-3-hydroxypropanoate
CID 132510243
methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate
CID 41099386
N-[(1S,2S)-1-(1,3-benzodioxol-5-yl)-1-cyano-4,4-dimethylpentan-2-yl]benzamide
CID 26794050
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
CID 82348770
(1S,2S)-1-(1,3-benzodioxol-5-yl)-2-diphenylphosphorylpropan-1-ol
CID 134884593
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 31210112

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate?
The IUPAC name of methyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate (CID 102399191) is methyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate?
The canonical SMILES for methyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate is COC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](O)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate?
The InChIKey is HMRXQKGPWBWASK-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H17NO6/c1-23-18(22)15(19-17(21)11-5-3-2-4-6-11)16(20)12-7-8-13-14(9-12)25-10-24-13/h2-9,15-16,20H,10H2,1H3,(H,19,21)/t15-,16-/m0/s1.
What are the key properties of methyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate?
methyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate has a molecular weight of 343.34 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate is sourced from PubChem (CID 102399191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).