sodium (2S)-2-acetamido-4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-4-oxobutanoate

C19H25N2NaO6 — CID 167870606

IUPACsodium (2S)-2-acetamido-4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-4-oxobutanoate
SMILESCC(=O)N[C@@H](CC(=O)NC(c1ccc2c(c1)OCCCO2)C(C)C)C(=O)[O-].[Na+]
InChIInChI=1S/C19H26N2O6.Na/c1-11(2)18(21-17(23)10-14(19(24)25)20-12(3)22)13-5-6-15-16(9-13)27-8-4-7-26-15;/h5-6,9,11,14,18H,4,7-8,10H2,1-3H3,(H,20,22)(H,21,23)(H,24,25);/q;+1/p-1/t14-,18?;/m0./s1
InChIKeyOGFHZSSBPBXHSI-WVEXQUBRSA-M
MW400.41 g/mol
LogP-2.69
Rot. Bonds7

About sodium (2S)-2-acetamido-4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-4-oxobutanoate

sodium (2S)-2-acetamido-4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-4-oxobutanoate (PubChem CID 167870606) has the molecular formula C19H25N2NaO6 and a molecular weight of 400.41 g/mol. Its IUPAC name is sodium (2S)-2-acetamido-4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namesodium (2S)-2-acetamido-4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-4-oxobutanoate
PubChem CID167870606
Molecular FormulaC19H25N2NaO6
Molecular Weight400.41 g/mol
Exact Mass400.16
IUPAC Namesodium (2S)-2-acetamido-4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-4-oxobutanoate
SMILESCC(=O)N[C@@H](CC(=O)NC(c1ccc2c(c1)OCCCO2)C(C)C)C(=O)[O-].[Na+]
InChIInChI=1S/C19H26N2O6.Na/c1-11(2)18(21-17(23)10-14(19(24)25)20-12(3)22)13-5-6-15-16(9-13)27-8-4-7-26-15;/h5-6,9,11,14,18H,4,7-8,10H2,1-3H3,(H,20,22)(H,21,23)(H,24,25);/q;+1/p-1/t14-,18?;/m0./s1
InChIKeyOGFHZSSBPBXHSI-WVEXQUBRSA-M
XLogP-2.69
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 5-2.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze sodium (2S)-2-acetamido-4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
CID 94183507
N-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
CID 53499267
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8886341
[2-(tert-butylamino)-2-oxoethyl]-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-methylazanium
CID 8768881
[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9490841
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(2R,6R)-2,4,6-trimethylpiperazin-1-yl]acetamide
CID 124739216
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide
CID 8897998
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 9258530
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772715
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide
CID 31584941
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(4-hydroxybutyl)piperazin-1-yl]acetamide
CID 95785955

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-acetamido-4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-4-oxobutanoate?
The IUPAC name of sodium (2S)-2-acetamido-4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-4-oxobutanoate (CID 167870606) is sodium (2S)-2-acetamido-4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-4-oxobutanoate.
What is the SMILES notation for sodium (2S)-2-acetamido-4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-4-oxobutanoate?
The canonical SMILES for sodium (2S)-2-acetamido-4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-4-oxobutanoate is CC(=O)N[C@@H](CC(=O)NC(c1ccc2c(c1)OCCCO2)C(C)C)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-acetamido-4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-4-oxobutanoate?
The InChIKey is OGFHZSSBPBXHSI-WVEXQUBRSA-M. The full InChI is InChI=1S/C19H26N2O6.Na/c1-11(2)18(21-17(23)10-14(19(24)25)20-12(3)22)13-5-6-15-16(9-13)27-8-4-7-26-15;/h5-6,9,11,14,18H,4,7-8,10H2,1-3H3,(H,20,22)(H,21,23)(H,24,25);/q;+1/p-1/t14-,18?;/m0./s1.
What are the key properties of sodium (2S)-2-acetamido-4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-4-oxobutanoate?
sodium (2S)-2-acetamido-4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-4-oxobutanoate has a molecular weight of 400.41 g/mol, XLogP of -2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-acetamido-4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-4-oxobutanoate is sourced from PubChem (CID 167870606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).