ethyl (2S)-3-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate

C22H25NO7 — CID 57010821

IUPACethyl (2S)-3-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc2c(c1)OC[C@H](CO)O2)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO7/c1-2-27-21(25)18(23-22(26)29-13-15-6-4-3-5-7-15)10-16-8-9-19-20(11-16)28-14-17(12-24)30-19/h3-9,11,17-18,24H,2,10,12-14H2,1H3,(H,23,26)/t17-,18-/m0/s1
InChIKeyBMYVRMCBUVKHMV-ROUUACIJSA-N
MW415.44 g/mol
LogP2.22
Rot. Bonds8

About ethyl (2S)-3-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate

ethyl (2S)-3-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 57010821) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is ethyl (2S)-3-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID57010821
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Nameethyl (2S)-3-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc2c(c1)OC[C@H](CO)O2)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO7/c1-2-27-21(25)18(23-22(26)29-13-15-6-4-3-5-7-15)10-16-8-9-19-20(11-16)28-14-17(12-24)30-19/h3-9,11,17-18,24H,2,10,12-14H2,1H3,(H,23,26)/t17-,18-/m0/s1
InChIKeyBMYVRMCBUVKHMV-ROUUACIJSA-N
XLogP2.22
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13232594
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
benzyl N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]carbamate
CID 38450481
ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane
CID 143293600
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(2S)-3-(3,4-dihydro-2H-chromen-6-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155588186
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 11596601

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of ethyl (2S)-3-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate (CID 57010821) is ethyl (2S)-3-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl (2S)-3-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for ethyl (2S)-3-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate is CCOC(=O)[C@H](Cc1ccc2c(c1)OC[C@H](CO)O2)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (2S)-3-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is BMYVRMCBUVKHMV-ROUUACIJSA-N. The full InChI is InChI=1S/C22H25NO7/c1-2-27-21(25)18(23-22(26)29-13-15-6-4-3-5-7-15)10-16-8-9-19-20(11-16)28-14-17(12-24)30-19/h3-9,11,17-18,24H,2,10,12-14H2,1H3,(H,23,26)/t17-,18-/m0/s1.
What are the key properties of ethyl (2S)-3-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate?
ethyl (2S)-3-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 415.44 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 57010821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).