sodium 3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]dibenzofuran-4-yl]propanoic acid

C22H25NNaO5+ — CID 54608188

IUPACsodium 3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]dibenzofuran-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)NCCc1cccc2c1oc1c(CCC(=O)O)cccc12.[Na+]
InChIInChI=1S/C22H25NO5.Na/c1-22(2,3)28-21(26)23-13-12-15-7-5-9-17-16-8-4-6-14(10-11-18(24)25)19(16)27-20(15)17;/h4-9H,10-13H2,1-3H3,(H,23,26)(H,24,25);/q;+1
InChIKeyCSUNXYIZJPLXLN-UHFFFAOYSA-N
MW406.43 g/mol
LogP1.67
Rot. Bonds6

About sodium 3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]dibenzofuran-4-yl]propanoic acid

sodium 3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]dibenzofuran-4-yl]propanoic acid (PubChem CID 54608188) has the molecular formula C22H25NNaO5+ and a molecular weight of 406.43 g/mol. Its IUPAC name is sodium 3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]dibenzofuran-4-yl]propanoic acid.

Molecular Properties

Compound Namesodium 3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]dibenzofuran-4-yl]propanoic acid
PubChem CID54608188
Molecular FormulaC22H25NNaO5+
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Namesodium 3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]dibenzofuran-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)NCCc1cccc2c1oc1c(CCC(=O)O)cccc12.[Na+]
InChIInChI=1S/C22H25NO5.Na/c1-22(2,3)28-21(26)23-13-12-15-7-5-9-17-16-8-4-6-14(10-11-18(24)25)19(16)27-20(15)17;/h4-9H,10-13H2,1-3H3,(H,23,26)(H,24,25);/q;+1
InChIKeyCSUNXYIZJPLXLN-UHFFFAOYSA-N
XLogP1.67
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 6331183
CID 6331183
tert-butyl N-[2-[2-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 141182923
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid
CID 69452864
tert-butyl N-[2-(1,2,3,4,5-benzopentathiepin-6-yl)ethyl]carbamate
CID 10091137
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate
CID 175577390
methyl N-[2-[2-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamate
CID 110477722
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]carbamate
CID 10852825
tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864598
tert-butyl N-[2-(1-ethenylnaphthalen-2-yl)ethyl]carbamate
CID 142472908
tert-butyl N-[2-(2-pyrrolidin-1-ylphenyl)ethyl]carbamate
CID 39869621

Frequently Asked Questions

What is the IUPAC name of sodium 3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]dibenzofuran-4-yl]propanoic acid?
The IUPAC name of sodium 3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]dibenzofuran-4-yl]propanoic acid (CID 54608188) is sodium 3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]dibenzofuran-4-yl]propanoic acid.
What is the SMILES notation for sodium 3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]dibenzofuran-4-yl]propanoic acid?
The canonical SMILES for sodium 3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]dibenzofuran-4-yl]propanoic acid is CC(C)(C)OC(=O)NCCc1cccc2c1oc1c(CCC(=O)O)cccc12.[Na+].
What is the InChIKey of sodium 3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]dibenzofuran-4-yl]propanoic acid?
The InChIKey is CSUNXYIZJPLXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5.Na/c1-22(2,3)28-21(26)23-13-12-15-7-5-9-17-16-8-4-6-14(10-11-18(24)25)19(16)27-20(15)17;/h4-9H,10-13H2,1-3H3,(H,23,26)(H,24,25);/q;+1.
What are the key properties of sodium 3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]dibenzofuran-4-yl]propanoic acid?
sodium 3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]dibenzofuran-4-yl]propanoic acid has a molecular weight of 406.43 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]dibenzofuran-4-yl]propanoic acid is sourced from PubChem (CID 54608188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).